3-hydroxy-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propanenitrile

C17H14F3NO — CID 19425851

IUPAC3-hydroxy-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propanenitrile
SMILESCc1ccc(C(O)(CC#N)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H14F3NO/c1-12-2-4-13(5-3-12)16(22,10-11-21)14-6-8-15(9-7-14)17(18,19)20/h2-9,22H,10H2,1H3
InChIKeyGFVQPBHTJBZQNH-UHFFFAOYSA-N
MW305.30 g/mol
LogP4.16
Rot. Bonds3

About 3-hydroxy-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propanenitrile

3-hydroxy-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 19425851) has the molecular formula C17H14F3NO and a molecular weight of 305.30 g/mol. Its IUPAC name is 3-hydroxy-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propanenitrile
PubChem CID19425851
Molecular FormulaC17H14F3NO
Molecular Weight305.30 g/mol
Exact Mass305.10
IUPAC Name3-hydroxy-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propanenitrile
SMILESCc1ccc(C(O)(CC#N)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H14F3NO/c1-12-2-4-13(5-3-12)16(22,10-11-21)14-6-8-15(9-7-14)17(18,19)20/h2-9,22H,10H2,1H3
InChIKeyGFVQPBHTJBZQNH-UHFFFAOYSA-N
XLogP4.16
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-bis(4-fluorophenyl)-3-hydroxypropanenitrile
CID 171986042
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile
CID 174092533
(Z)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 67745537
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070
(2S)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 138977962
1-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 101368482
(S)-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 822066
(1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol
CID 102071267
1-[dichloro(fluoro)methyl]-4-methylbenzene
CID 70232782

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 3-hydroxy-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propanenitrile (CID 19425851) is 3-hydroxy-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 3-hydroxy-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 3-hydroxy-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propanenitrile is Cc1ccc(C(O)(CC#N)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-hydroxy-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is GFVQPBHTJBZQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO/c1-12-2-4-13(5-3-12)16(22,10-11-21)14-6-8-15(9-7-14)17(18,19)20/h2-9,22H,10H2,1H3.
What are the key properties of 3-hydroxy-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propanenitrile?
3-hydroxy-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 305.30 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 19425851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).