4-[amino-[6-methylidene-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-methylbenzonitrile

C23H22F3N3 — CID 129017067

IUPAC4-[amino-[6-methylidene-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-methylbenzonitrile
SMILESC=C1CCCC(Nc2cccc(C(F)(F)F)c2)=C1C(N)c1ccc(C#N)cc1C
InChIInChI=1S/C23H22F3N3/c1-14-5-3-8-20(29-18-7-4-6-17(12-18)23(24,25)26)21(14)22(28)19-10-9-16(13-27)11-15(19)2/h4,6-7,9-12,22,29H,1,3,5,8,28H2,2H3
InChIKeyAMULKPOYAVYBJD-UHFFFAOYSA-N
MW397.44 g/mol
LogP5.99
Rot. Bonds4

About 4-[amino-[6-methylidene-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-methylbenzonitrile

4-[amino-[6-methylidene-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-methylbenzonitrile (PubChem CID 129017067) has the molecular formula C23H22F3N3 and a molecular weight of 397.44 g/mol. Its IUPAC name is 4-[amino-[6-methylidene-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[amino-[6-methylidene-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-methylbenzonitrile
PubChem CID129017067
Molecular FormulaC23H22F3N3
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name4-[amino-[6-methylidene-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-methylbenzonitrile
SMILESC=C1CCCC(Nc2cccc(C(F)(F)F)c2)=C1C(N)c1ccc(C#N)cc1C
InChIInChI=1S/C23H22F3N3/c1-14-5-3-8-20(29-18-7-4-6-17(12-18)23(24,25)26)21(14)22(28)19-10-9-16(13-27)11-15(19)2/h4,6-7,9-12,22,29H,1,3,5,8,28H2,2H3
InChIKeyAMULKPOYAVYBJD-UHFFFAOYSA-N
XLogP5.99
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.44
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[amino-[6-methylidene-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[amino-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-chlorobenzonitrile;dihydrochloride
CID 160500208
4-[amino-[2-[3-(fluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]-3-methylbenzonitrile
CID 118963682
6-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]pyridine-3-carbonitrile
CID 90327823
tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate
CID 126718510
4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile
CID 90326462
3-methoxy-4-[methylamino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile
CID 129191660
4-[(R)-[hydroxy(methyl)amino]-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-(1-methyl-2-oxo-4-pyridinyl)benzonitrile
CID 145008038
3-[(tert-butylamino)methyl]-4-[[hydroxy(methyl)amino]-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile
CID 145008060
2-methyl-4-[3-(trifluoromethyl)anilino]benzonitrile
CID 81278129
4-[amino-[2-[[2-(fluoromethyl)-4-pyridinyl]amino]-6-oxocyclohexen-1-yl]methyl]-3-methylsulfonylbenzonitrile
CID 90381291
3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile
CID 43148749
4-(diethoxymethyl)-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline
CID 58877126

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[6-methylidene-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[amino-[6-methylidene-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-methylbenzonitrile (CID 129017067) is 4-[amino-[6-methylidene-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[amino-[6-methylidene-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[amino-[6-methylidene-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-methylbenzonitrile is C=C1CCCC(Nc2cccc(C(F)(F)F)c2)=C1C(N)c1ccc(C#N)cc1C.
What is the InChIKey of 4-[amino-[6-methylidene-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-methylbenzonitrile?
The InChIKey is AMULKPOYAVYBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3/c1-14-5-3-8-20(29-18-7-4-6-17(12-18)23(24,25)26)21(14)22(28)19-10-9-16(13-27)11-15(19)2/h4,6-7,9-12,22,29H,1,3,5,8,28H2,2H3.
What are the key properties of 4-[amino-[6-methylidene-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-methylbenzonitrile?
4-[amino-[6-methylidene-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-methylbenzonitrile has a molecular weight of 397.44 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[6-methylidene-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 129017067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).