(Z)-2-(4-butyl-N-methylanilino)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

C21H21F3N2O — CID 142139412

IUPAC(Z)-2-(4-butyl-N-methylanilino)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCCCCc1ccc(N(C)/C(C#N)=C(\O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O/c1-3-4-7-15-10-12-16(13-11-15)26(2)19(14-25)20(27)17-8-5-6-9-18(17)21(22,23)24/h5-6,8-13,27H,3-4,7H2,1-2H3/b20-19-
InChIKeySQNJTYUDYDHTOL-VXPUYCOJSA-N
MW374.41 g/mol
LogP5.93
Rot. Bonds6

About (Z)-2-(4-butyl-N-methylanilino)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

(Z)-2-(4-butyl-N-methylanilino)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 142139412) has the molecular formula C21H21F3N2O and a molecular weight of 374.41 g/mol. Its IUPAC name is (Z)-2-(4-butyl-N-methylanilino)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-butyl-N-methylanilino)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID142139412
Molecular FormulaC21H21F3N2O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name(Z)-2-(4-butyl-N-methylanilino)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCCCCc1ccc(N(C)/C(C#N)=C(\O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O/c1-3-4-7-15-10-12-16(13-11-15)26(2)19(14-25)20(27)17-8-5-6-9-18(17)21(22,23)24/h5-6,8-13,27H,3-4,7H2,1-2H3/b20-19-
InChIKeySQNJTYUDYDHTOL-VXPUYCOJSA-N
XLogP5.93
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-butyl-N-methylanilino)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-butyl-N-methylanilino)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 142139412) is (Z)-2-(4-butyl-N-methylanilino)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-butyl-N-methylanilino)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-butyl-N-methylanilino)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile is CCCCc1ccc(N(C)/C(C#N)=C(\O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of (Z)-2-(4-butyl-N-methylanilino)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is SQNJTYUDYDHTOL-VXPUYCOJSA-N. The full InChI is InChI=1S/C21H21F3N2O/c1-3-4-7-15-10-12-16(13-11-15)26(2)19(14-25)20(27)17-8-5-6-9-18(17)21(22,23)24/h5-6,8-13,27H,3-4,7H2,1-2H3/b20-19-.
What are the key properties of (Z)-2-(4-butyl-N-methylanilino)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
(Z)-2-(4-butyl-N-methylanilino)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 374.41 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-butyl-N-methylanilino)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 142139412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).