(2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile

C17H12F3NO — CID 102346250

IUPAC(2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile
SMILESN#C[C@](CC(=O)c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H12F3NO/c18-17(19,20)16(12-21,14-9-5-2-6-10-14)11-15(22)13-7-3-1-4-8-13/h1-10H,11H2/t16-/m1/s1
InChIKeyVBTGFGNPNCDWEO-MRXNPFEDSA-N
MW303.28 g/mol
LogP4.28
Rot. Bonds4

About (2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile

(2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile (PubChem CID 102346250) has the molecular formula C17H12F3NO and a molecular weight of 303.28 g/mol. Its IUPAC name is (2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile.

Molecular Properties

Compound Name(2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile
PubChem CID102346250
Molecular FormulaC17H12F3NO
Molecular Weight303.28 g/mol
Exact Mass303.09
IUPAC Name(2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile
SMILESN#C[C@](CC(=O)c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H12F3NO/c18-17(19,20)16(12-21,14-9-5-2-6-10-14)11-15(22)13-7-3-1-4-8-13/h1-10H,11H2/t16-/m1/s1
InChIKeyVBTGFGNPNCDWEO-MRXNPFEDSA-N
XLogP4.28
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(4-bromophenyl)-4-oxo-4-phenyl-2-(trifluoromethyl)butanenitrile
CID 135070690
3,3-dibromo-1,3-diphenylpropan-1-one
CID 175272967
4,4,4-trifluoro-3-(4-fluorophenyl)sulfanyl-1,3-diphenylbutan-1-one
CID 132517986
2-cyano-2,3-dihydroxy-3-phenacylbutanedioic acid
CID 150780403
4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 53362933
CID 88763605
CID 88763605
3,4,4,4-tetrafluoro-3-phenylbutanoic acid
CID 84736567
2-phenacyl-2-phenylpropanedial
CID 175444896
3-methyl-1,3-diphenylnon-4-yn-1-one
CID 102480469
(3R)-3-methyl-1,3-diphenylpentan-1-one
CID 102205590
bis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728084
2-hydroxy-3-oxo-2,3-diphenylpropanenitrile
CID 87277841

Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile?
The IUPAC name of (2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile (CID 102346250) is (2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile.
What is the SMILES notation for (2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile?
The canonical SMILES for (2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile is N#C[C@](CC(=O)c1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile?
The InChIKey is VBTGFGNPNCDWEO-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H12F3NO/c18-17(19,20)16(12-21,14-9-5-2-6-10-14)11-15(22)13-7-3-1-4-8-13/h1-10H,11H2/t16-/m1/s1.
What are the key properties of (2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile?
(2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile has a molecular weight of 303.28 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile is sourced from PubChem (CID 102346250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).