[4-(2-aminoanilino)-6-chloro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone

C20H16ClF3N2O — CID 174393838

IUPAC[4-(2-aminoanilino)-6-chloro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone
SMILESNc1ccccc1NC1=CC(Cl)(C(F)(F)F)C(C(=O)c2ccccc2)C=C1
InChIInChI=1S/C20H16ClF3N2O/c21-19(20(22,23)24)12-14(26-17-9-5-4-8-16(17)25)10-11-15(19)18(27)13-6-2-1-3-7-13/h1-12,15,26H,25H2
InChIKeyQASHYPLXNNIUNB-UHFFFAOYSA-N
MW392.81 g/mol
LogP5.17
Rot. Bonds4

About [4-(2-aminoanilino)-6-chloro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone

[4-(2-aminoanilino)-6-chloro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone (PubChem CID 174393838) has the molecular formula C20H16ClF3N2O and a molecular weight of 392.81 g/mol. Its IUPAC name is [4-(2-aminoanilino)-6-chloro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(2-aminoanilino)-6-chloro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone
PubChem CID174393838
Molecular FormulaC20H16ClF3N2O
Molecular Weight392.81 g/mol
Exact Mass392.09
IUPAC Name[4-(2-aminoanilino)-6-chloro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone
SMILESNc1ccccc1NC1=CC(Cl)(C(F)(F)F)C(C(=O)c2ccccc2)C=C1
InChIInChI=1S/C20H16ClF3N2O/c21-19(20(22,23)24)12-14(26-17-9-5-4-8-16(17)25)10-11-15(19)18(27)13-6-2-1-3-7-13/h1-12,15,26H,25H2
InChIKeyQASHYPLXNNIUNB-UHFFFAOYSA-N
XLogP5.17
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.81
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

{4-[(2-Aminophenyl)amino]phenyl}(Phenyl)methanone
CID 11737779
[4-(2-Amino-phenylamino)-phenyl]-o-tolyl-methanone
CID 11324104
8-Biphenyl-3-yl-8-oxo-octanoic acid (2-amino-phenyl)-amide
CID 44329200
3-[(2-Aminophenyl)amino]-5-phenylcyclohex-2-en-1-one
CID 4647082
8-Biphenyl-4-yl-8-oxo-octanoic acid (2-amino-phenyl)-amide
CID 9887245
8-Oxo-8-phenyl-octanoic acid (2-amino-phenyl)-amide
CID 23072426
N-(2-aminophenyl)-4-(trifluoromethyl)benzamide
CID 572427
N-(4-amino-4''-(trifluoromethyl)biphenyl-3-yl)benzamide
CID 46887476
14-(2-Amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
CID 46888482
N-(2-aminophenyl)-7-oxo-7-phenylheptanamide
CID 155558642
N-(2-Aminophenyl)-3-(trifluoromethyl)benzamide
CID 572426
N-(2-Amino-4-fluorophenyl)-4-fluorobenzamide
CID 16774681

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoanilino)-6-chloro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone?
The IUPAC name of [4-(2-aminoanilino)-6-chloro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone (CID 174393838) is [4-(2-aminoanilino)-6-chloro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(2-aminoanilino)-6-chloro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone?
The canonical SMILES for [4-(2-aminoanilino)-6-chloro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone is Nc1ccccc1NC1=CC(Cl)(C(F)(F)F)C(C(=O)c2ccccc2)C=C1.
What is the InChIKey of [4-(2-aminoanilino)-6-chloro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone?
The InChIKey is QASHYPLXNNIUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O/c21-19(20(22,23)24)12-14(26-17-9-5-4-8-16(17)25)10-11-15(19)18(27)13-6-2-1-3-7-13/h1-12,15,26H,25H2.
What are the key properties of [4-(2-aminoanilino)-6-chloro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone?
[4-(2-aminoanilino)-6-chloro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone has a molecular weight of 392.81 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoanilino)-6-chloro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone is sourced from PubChem (CID 174393838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).