4-[(2S,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]benzonitrile

C16H10F3NO — CID 11185356

IUPAC4-[(2S,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2O[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H10F3NO/c17-16(18,19)13-7-5-12(6-8-13)15-14(21-15)11-3-1-10(9-20)2-4-11/h1-8,14-15H/t14-,15-/m0/s1
InChIKeyDHEZJADQWJMCLN-GJZGRUSLSA-N
MW289.26 g/mol
LogP4.39
Rot. Bonds2

About 4-[(2S,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]benzonitrile

4-[(2S,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]benzonitrile (PubChem CID 11185356) has the molecular formula C16H10F3NO and a molecular weight of 289.26 g/mol. Its IUPAC name is 4-[(2S,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]benzonitrile
PubChem CID11185356
Molecular FormulaC16H10F3NO
Molecular Weight289.26 g/mol
Exact Mass289.07
IUPAC Name4-[(2S,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2O[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H10F3NO/c17-16(18,19)13-7-5-12(6-8-13)15-14(21-15)11-3-1-10(9-20)2-4-11/h1-8,14-15H/t14-,15-/m0/s1
InChIKeyDHEZJADQWJMCLN-GJZGRUSLSA-N
XLogP4.39
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-(1,1-difluoroethyl)benzonitrile
CID 67181521
[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanol
CID 162540634
4-[4-methyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile
CID 150713631
4-[4-[(Z)-[3,5-dioxo-4-[4-(trifluoromethyl)phenyl]oxolan-2-ylidene]methyl]phenyl]benzonitrile
CID 11618900
(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid
CID 15205306
4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 11381476
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
4-cyano-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684239
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
azane;benzene-1,4-dicarbonitrile
CID 174336566
(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxane-2-carbonitrile
CID 58035274
4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723939

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]benzonitrile?
The IUPAC name of 4-[(2S,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]benzonitrile (CID 11185356) is 4-[(2S,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]benzonitrile is N#Cc1ccc([C@@H]2O[C@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[(2S,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]benzonitrile?
The InChIKey is DHEZJADQWJMCLN-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H10F3NO/c17-16(18,19)13-7-5-12(6-8-13)15-14(21-15)11-3-1-10(9-20)2-4-11/h1-8,14-15H/t14-,15-/m0/s1.
What are the key properties of 4-[(2S,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]benzonitrile?
4-[(2S,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]benzonitrile has a molecular weight of 289.26 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]benzonitrile is sourced from PubChem (CID 11185356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).