4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine

C12H8BrCl2FN2 — CID 107571476

IUPAC4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C12H8BrCl2FN2/c13-6-1-2-11(10(17)3-6)18-7-4-8(14)12(16)9(15)5-7/h1-5,18H,17H2
InChIKeyOWETUPJLLLRSJO-UHFFFAOYSA-N
MW350.02 g/mol
LogP5.22
Rot. Bonds2

About 4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine

4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine (PubChem CID 107571476) has the molecular formula C12H8BrCl2FN2 and a molecular weight of 350.02 g/mol. Its IUPAC name is 4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine
PubChem CID107571476
Molecular FormulaC12H8BrCl2FN2
Molecular Weight350.02 g/mol
Exact Mass347.92
IUPAC Name4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C12H8BrCl2FN2/c13-6-1-2-11(10(17)3-6)18-7-4-8(14)12(16)9(15)5-7/h1-5,18H,17H2
InChIKeyOWETUPJLLLRSJO-UHFFFAOYSA-N
XLogP5.22
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.02
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 55211103
4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine
CID 29066963
4-bromo-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 43148755
4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine
CID 29066726
4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 62808962
4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 29066934
2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide
CID 107574793
1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 107618576
4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine
CID 29066562
1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine
CID 107618565
4-bromo-2-N-(3-chloro-5-fluorophenyl)benzene-1,2-diamine
CID 107363718
4-bromo-1-N-(4-fluoro-2-methylphenyl)benzene-1,2-diamine
CID 29067383

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine (CID 107571476) is 4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine is Nc1cc(Br)ccc1Nc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine?
The InChIKey is OWETUPJLLLRSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrCl2FN2/c13-6-1-2-11(10(17)3-6)18-7-4-8(14)12(16)9(15)5-7/h1-5,18H,17H2.
What are the key properties of 4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine?
4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine has a molecular weight of 350.02 g/mol, XLogP of 5.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine is sourced from PubChem (CID 107571476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).