CAS 170015-32-4

1 2D Structure

CAS 170015-32-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-chloro-6-(1-fluoroethyl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine

2.1.2 InChI

InChI=1S/C15H14ClF4N3O/c1-9(17)13-12(16)14(23-8-22-13)21-7-6-10-2-4-11(5-3-10)24-15(18,19)20/h2-5,8-9H,6-7H2,1H3,(H,21,22,23)

2.1.3 InChI Key

GJEREQYJIQASAW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C1=C(C(=NC=N1)NCCC2=CC=C(C=C2)OC(F)(F)F)Cl)F

2.2 Other Identifiers

2.2.1 UNII

JMT14E2D3Z

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Flufenerim [iso]

2. 170015-32-4

3. Jmt14e2d3z

4. Chebi:38614

5. 5-chloro-6-(1-fluoroethyl)-n-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine

6. 5-chloro-6-(1-fluoroethyl)-n-{2-[4-(trifluoromethoxy)phenyl]ethyl}pyrimidin-4-amine

7. Unii-jmt14e2d3z

8. Schembl26581

9. Chembl2229803

10. Dtxsid00937726

11. Q27117917

12. 5-chloro-6-(1-fluoroethyl)-n-{2-[4-(trifluoromethoxy)phenyl]ethyl}pyrimidin-4(3h)-imine

13. 4-pyrimidinamine, 5-chloro-6-(1-fluoroethyl)-n-(2-(4-(trifluoromethoxy)phenyl)ethyl)-

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₄ClF₄N₃O
Molecular Weight	363.74 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	363.0761524 g/mol
Monoisotopic Mass	363.0761524 g/mol
Topological Polar Surface Area	47 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	380
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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