4-(4-aminophenyl)-5-fluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine;hydrochloride

C13H13ClF4N2 — CID 172712275

IUPAC4-(4-aminophenyl)-5-fluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine;hydrochloride
SMILESCl.Nc1ccc(C2=C(F)CC(N)(C(F)(F)F)C=C2)cc1
InChIInChI=1S/C13H12F4N2.ClH/c14-11-7-12(19,13(15,16)17)6-5-10(11)8-1-3-9(18)4-2-8;/h1-6H,7,18-19H2;1H
InChIKeyFKEAYOMXVBGJRP-UHFFFAOYSA-N
MW308.71 g/mol
LogP3.59
Rot. Bonds1

About 4-(4-aminophenyl)-5-fluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine;hydrochloride

4-(4-aminophenyl)-5-fluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine;hydrochloride (PubChem CID 172712275) has the molecular formula C13H13ClF4N2 and a molecular weight of 308.71 g/mol. Its IUPAC name is 4-(4-aminophenyl)-5-fluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine;hydrochloride.

Molecular Properties

Compound Name4-(4-aminophenyl)-5-fluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine;hydrochloride
PubChem CID172712275
Molecular FormulaC13H13ClF4N2
Molecular Weight308.71 g/mol
Exact Mass308.07
IUPAC Name4-(4-aminophenyl)-5-fluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine;hydrochloride
SMILESCl.Nc1ccc(C2=C(F)CC(N)(C(F)(F)F)C=C2)cc1
InChIInChI=1S/C13H12F4N2.ClH/c14-11-7-12(19,13(15,16)17)6-5-10(11)8-1-3-9(18)4-2-8;/h1-6H,7,18-19H2;1H
InChIKeyFKEAYOMXVBGJRP-UHFFFAOYSA-N
XLogP3.59
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.71
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-aminophenyl)-5-fluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-5-fluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine;hydrochloride?
The IUPAC name of 4-(4-aminophenyl)-5-fluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine;hydrochloride (CID 172712275) is 4-(4-aminophenyl)-5-fluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine;hydrochloride.
What is the SMILES notation for 4-(4-aminophenyl)-5-fluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine;hydrochloride?
The canonical SMILES for 4-(4-aminophenyl)-5-fluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine;hydrochloride is Cl.Nc1ccc(C2=C(F)CC(N)(C(F)(F)F)C=C2)cc1.
What is the InChIKey of 4-(4-aminophenyl)-5-fluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine;hydrochloride?
The InChIKey is FKEAYOMXVBGJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2.ClH/c14-11-7-12(19,13(15,16)17)6-5-10(11)8-1-3-9(18)4-2-8;/h1-6H,7,18-19H2;1H.
What are the key properties of 4-(4-aminophenyl)-5-fluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine;hydrochloride?
4-(4-aminophenyl)-5-fluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine;hydrochloride has a molecular weight of 308.71 g/mol, XLogP of 3.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-5-fluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine;hydrochloride is sourced from PubChem (CID 172712275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).