1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol;hydrochloride

2.1.2 InChI

InChI=1S/C14H12ClF3N2O.ClH/c1-7(12-11(18)13(15)20-6-19-12)14(2,21)9-4-3-8(16)5-10(9)17;/h3-7,21H,1-2H3;1H

2.1.3 InChI Key

KNFRQNVARBDXRG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C1=C(C(=NC=N1)Cl)F)C(C)(C2=C(C=C(C=C2)F)F)O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1184919-11-6

2. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol;hydrochloride

3. (2r,3s/2s,3r)-3-(4-chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)butan-2-ol Hydrochloride

4. Dtxsid40657714

5. Akos015998846

6. Am84649

7. Sb58235

8. A24986

9. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-olhydrochloride

10. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol--hydrogen Chloride (1/1)

2.3 Create Date

2009-09-01

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₃Cl₂F₃N₂O
Molecular Weight	353.2 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	352.0357029 g/mol
Monoisotopic Mass	352.0357029 g/mol
Topological Polar Surface Area	46 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	365
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

(2R,3S/2S,3R)-3-(4-Chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol Hydrochloride ( N-2 Step)