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CAS 170015-32-4
PharmaCompass
  • Chemistry
CAS 170015-32-4
Also known as: Chebi:38614, 170015-32-4, 5-chloro-6-(1-fluoroethyl)-n-{2-[4-(trifluoromethoxy)phenyl]ethyl}pyrimidin-4-amine, Flufenerim [iso], Schembl26581, Chembl2229803
Molecular Formula
C15H14ClF4N3O
Molecular Weight
363.741  g/mol
InChI Key
GJEREQYJIQASAW-UHFFFAOYSA-N

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 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Chebi:38614

2. 170015-32-4

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

4. Flufenerim [iso]

5. Schembl26581

6. Chembl2229803

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 363.741 g/mol
Molecular Formula C15H14ClF4N3O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass363.076 g/mol
Monoisotopic Mass363.076 g/mol
Topological Polar Surface Area47 A^2
Heavy Atom Count24
Formal Charge0
Complexity380
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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