2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile

C17H11F6N — CID 594365

IUPAC2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC(Cc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H11F6N/c18-16(19,20)14-5-1-11(2-6-14)9-13(10-24)12-3-7-15(8-4-12)17(21,22)23/h1-8,13H,9H2
InChIKeyLJBWSBZVEAFMOP-UHFFFAOYSA-N
MW343.27 g/mol
LogP5.57
Rot. Bonds3

About 2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile

2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 594365) has the molecular formula C17H11F6N and a molecular weight of 343.27 g/mol. Its IUPAC name is 2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile
PubChem CID594365
Molecular FormulaC17H11F6N
Molecular Weight343.27 g/mol
Exact Mass343.08
IUPAC Name2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC(Cc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H11F6N/c18-16(19,20)14-5-1-11(2-6-14)9-13(10-24)12-3-7-15(8-4-12)17(21,22)23/h1-8,13H,9H2
InChIKeyLJBWSBZVEAFMOP-UHFFFAOYSA-N
XLogP5.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.27
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane
CID 175935687
2-[4-(trifluoromethyl)phenyl]pentanedinitrile
CID 70527971
2-[[4-(trifluoromethyl)phenyl]methyl]butanenitrile
CID 116996850
3-(4-fluorophenyl)-2-(4-propan-2-ylphenyl)propanenitrile
CID 82092276
3-(4-ethylphenyl)-2-(4-methylphenyl)propanenitrile
CID 82087236
(2R)-2-amino-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 30076959
4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile
CID 82140089
3-(3-iodophenyl)-2-[3-(trifluoromethyl)phenyl]propanenitrile
CID 23316224
4-(2-cyano-2-phenylethyl)benzoic acid
CID 82139669
2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 62647085
(3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile
CID 124509787

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile (CID 594365) is 2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile is N#CC(Cc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is LJBWSBZVEAFMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N/c18-16(19,20)14-5-1-11(2-6-14)9-13(10-24)12-3-7-15(8-4-12)17(21,22)23/h1-8,13H,9H2.
What are the key properties of 2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile?
2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 343.27 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 594365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).