(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

C18H14F3NO — CID 124549989

IUPAC(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)c2cccc(C(F)(F)F)c2)cc(C)c1O
InChIInChI=1S/C18H14F3NO/c1-11-6-13(7-12(2)17(11)23)8-15(10-22)14-4-3-5-16(9-14)18(19,20)21/h3-9,23H,1-2H3/b15-8-
InChIKeyKMMLAHHRLHGYLE-NVNXTCNLSA-N
MW317.31 g/mol
LogP5.09
Rot. Bonds2

About (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 124549989) has the molecular formula C18H14F3NO and a molecular weight of 317.31 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID124549989
Molecular FormulaC18H14F3NO
Molecular Weight317.31 g/mol
Exact Mass317.10
IUPAC Name(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)c2cccc(C(F)(F)F)c2)cc(C)c1O
InChIInChI=1S/C18H14F3NO/c1-11-6-13(7-12(2)17(11)23)8-15(10-22)14-4-3-5-16(9-14)18(19,20)21/h3-9,23H,1-2H3/b15-8-
InChIKeyKMMLAHHRLHGYLE-NVNXTCNLSA-N
XLogP5.09
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.31
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2795844
3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 54553871
2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile
CID 2890174
(Z)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 50853937
2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 3286382
(Z)-3-(1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 50855158
3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5145578
(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 67598062
(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394613
4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid
CID 102527853
4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-2,6-dimethylphenol
CID 170919835
3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 2820360

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 124549989) is (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is Cc1cc(/C=C(/C#N)c2cccc(C(F)(F)F)c2)cc(C)c1O.
What is the InChIKey of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is KMMLAHHRLHGYLE-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H14F3NO/c1-11-6-13(7-12(2)17(11)23)8-15(10-22)14-4-3-5-16(9-14)18(19,20)21/h3-9,23H,1-2H3/b15-8-.
What are the key properties of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 317.31 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 124549989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).