(2S)-2-(2-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile

C21H14FNO — CID 97170461

IUPAC(2S)-2-(2-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile
SMILESN#C[C@@H](c1ccc(F)cc1)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C21H14FNO/c22-17-12-10-15(11-13-17)20(14-23)18-8-4-5-9-19(18)21(24)16-6-2-1-3-7-16/h1-13,20H/t20-/m0/s1
InChIKeyGYECOOFWKKZHCR-FQEVSTJZSA-N
MW315.35 g/mol
LogP4.71
Rot. Bonds4

About (2S)-2-(2-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile

(2S)-2-(2-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile (PubChem CID 97170461) has the molecular formula C21H14FNO and a molecular weight of 315.35 g/mol. Its IUPAC name is (2S)-2-(2-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-(2-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile
PubChem CID97170461
Molecular FormulaC21H14FNO
Molecular Weight315.35 g/mol
Exact Mass315.11
IUPAC Name(2S)-2-(2-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile
SMILESN#C[C@@H](c1ccc(F)cc1)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C21H14FNO/c22-17-12-10-15(11-13-17)20(14-23)18-8-4-5-9-19(18)21(24)16-6-2-1-3-7-16/h1-13,20H/t20-/m0/s1
InChIKeyGYECOOFWKKZHCR-FQEVSTJZSA-N
XLogP4.71
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile?
The IUPAC name of (2S)-2-(2-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile (CID 97170461) is (2S)-2-(2-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile.
What is the SMILES notation for (2S)-2-(2-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile?
The canonical SMILES for (2S)-2-(2-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile is N#C[C@@H](c1ccc(F)cc1)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-(2-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile?
The InChIKey is GYECOOFWKKZHCR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H14FNO/c22-17-12-10-15(11-13-17)20(14-23)18-8-4-5-9-19(18)21(24)16-6-2-1-3-7-16/h1-13,20H/t20-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile?
(2S)-2-(2-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile has a molecular weight of 315.35 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile is sourced from PubChem (CID 97170461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).