1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine

C13H12BrFN2O — CID 82858496

IUPAC1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine
SMILESCOc1cc(Nc2cccc(F)c2N)ccc1Br
InChIInChI=1S/C13H12BrFN2O/c1-18-12-7-8(5-6-9(12)14)17-11-4-2-3-10(15)13(11)16/h2-7,17H,16H2,1H3
InChIKeyILAOVPQJBGZPAF-UHFFFAOYSA-N
MW311.15 g/mol
LogP3.92
Rot. Bonds3

About 1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine

1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine (PubChem CID 82858496) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is 1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine
PubChem CID82858496
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine
SMILESCOc1cc(Nc2cccc(F)c2N)ccc1Br
InChIInChI=1S/C13H12BrFN2O/c1-18-12-7-8(5-6-9(12)14)17-11-4-2-3-10(15)13(11)16/h2-7,17H,16H2,1H3
InChIKeyILAOVPQJBGZPAF-UHFFFAOYSA-N
XLogP3.92
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine 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

1-N-(3,4-dimethoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 60783176
1-N-(4-fluoro-3-methoxyphenyl)-3-methoxybenzene-1,2-diamine
CID 114837261
4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile
CID 82867653
4-N-(4-bromo-3-methoxyphenyl)benzene-1,4-diamine
CID 82857790
2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 82867903
1-N-(4-bromo-3-methoxyphenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 82858182
3-fluoro-1-N-(4-methoxy-2,3-dimethylphenyl)benzene-1,2-diamine
CID 115126986
2-N-(3-bromo-4-methoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 115125595
2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile
CID 104716862
1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine
CID 115127077
2-amino-3-(3-bromo-4-methoxyanilino)benzenesulfonamide
CID 115992812
4-amino-N-(4-bromo-3-methoxyphenyl)-3,5-difluorobenzamide
CID 82859976

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine (CID 82858496) is 1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine is COc1cc(Nc2cccc(F)c2N)ccc1Br.
What is the InChIKey of 1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine?
The InChIKey is ILAOVPQJBGZPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-18-12-7-8(5-6-9(12)14)17-11-4-2-3-10(15)13(11)16/h2-7,17H,16H2,1H3.
What are the key properties of 1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine?
1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine has a molecular weight of 311.15 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 82858496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).