1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine

C13H9BrClF3N2 — CID 107618576

IUPAC1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(C(F)(F)F)ccc1Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H9BrClF3N2/c14-9-3-2-8(6-10(9)15)20-12-4-1-7(5-11(12)19)13(16,17)18/h1-6,20H,19H2
InChIKeyPXJRRJOFLXMVSV-UHFFFAOYSA-N
MW365.58 g/mol
LogP5.45
Rot. Bonds2

About 1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine

1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 107618576) has the molecular formula C13H9BrClF3N2 and a molecular weight of 365.58 g/mol. Its IUPAC name is 1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID107618576
Molecular FormulaC13H9BrClF3N2
Molecular Weight365.58 g/mol
Exact Mass363.96
IUPAC Name1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(C(F)(F)F)ccc1Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H9BrClF3N2/c14-9-3-2-8(6-10(9)15)20-12-4-1-7(5-11(12)19)13(16,17)18/h1-6,20H,19H2
InChIKeyPXJRRJOFLXMVSV-UHFFFAOYSA-N
XLogP5.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.58
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 65435093
1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine
CID 107618565
4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 29066934
1-N-(3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29067186
3-amino-4-(4-bromo-3-chloroanilino)benzoic acid
CID 107615647
1-N-(2-chloro-5-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 107526797
1-N-(2,3-dichlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29067483
4-chloro-1-N-[2-chloro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 63667774
4-chloro-1-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 29067093
N-(4-bromo-3-chlorophenyl)-6-chloro-4-(trifluoromethyl)pyridin-2-amine
CID 107615011
4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine
CID 107571476
1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29066652

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine (CID 107618576) is 1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine is Nc1cc(C(F)(F)F)ccc1Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is PXJRRJOFLXMVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF3N2/c14-9-3-2-8(6-10(9)15)20-12-4-1-7(5-11(12)19)13(16,17)18/h1-6,20H,19H2.
What are the key properties of 1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine?
1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 365.58 g/mol, XLogP of 5.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 107618576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).