(2R)-5-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanenitrile

C12H10ClF4N — CID 129395445

IUPAC(2R)-5-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanenitrile
SMILESN#C[C@H](CCCCl)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H10ClF4N/c13-5-1-2-8(7-18)10-4-3-9(14)6-11(10)12(15,16)17/h3-4,6,8H,1-2,5H2/t8-/m0/s1
InChIKeyVQQGLQMNUWRJSF-QMMMGPOBSA-N
MW279.66 g/mol
LogP4.47
Rot. Bonds4

About (2R)-5-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanenitrile

(2R)-5-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanenitrile (PubChem CID 129395445) has the molecular formula C12H10ClF4N and a molecular weight of 279.66 g/mol. Its IUPAC name is (2R)-5-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanenitrile.

Molecular Properties

Compound Name(2R)-5-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanenitrile
PubChem CID129395445
Molecular FormulaC12H10ClF4N
Molecular Weight279.66 g/mol
Exact Mass279.04
IUPAC Name(2R)-5-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanenitrile
SMILESN#C[C@H](CCCCl)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H10ClF4N/c13-5-1-2-8(7-18)10-4-3-9(14)6-11(10)12(15,16)17/h3-4,6,8H,1-2,5H2/t8-/m0/s1
InChIKeyVQQGLQMNUWRJSF-QMMMGPOBSA-N
XLogP4.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.66
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanenitrile?
The IUPAC name of (2R)-5-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanenitrile (CID 129395445) is (2R)-5-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanenitrile.
What is the SMILES notation for (2R)-5-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanenitrile?
The canonical SMILES for (2R)-5-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanenitrile is N#C[C@H](CCCCl)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of (2R)-5-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanenitrile?
The InChIKey is VQQGLQMNUWRJSF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H10ClF4N/c13-5-1-2-8(7-18)10-4-3-9(14)6-11(10)12(15,16)17/h3-4,6,8H,1-2,5H2/t8-/m0/s1.
What are the key properties of (2R)-5-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanenitrile?
(2R)-5-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanenitrile has a molecular weight of 279.66 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanenitrile is sourced from PubChem (CID 129395445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).