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

C13H12BrFN2O — CID 115125595

IUPAC2-N-(3-bromo-4-methoxyphenyl)-3-fluorobenzene-1,2-diamine
SMILESCOc1ccc(Nc2c(N)cccc2F)cc1Br
InChIInChI=1S/C13H12BrFN2O/c1-18-12-6-5-8(7-9(12)14)17-13-10(15)3-2-4-11(13)16/h2-7,17H,16H2,1H3
InChIKeyWXWFJBSULSCRCG-UHFFFAOYSA-N
MW311.15 g/mol
LogP3.92
Rot. Bonds3

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

2-N-(3-bromo-4-methoxyphenyl)-3-fluorobenzene-1,2-diamine (PubChem CID 115125595) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is 2-N-(3-bromo-4-methoxyphenyl)-3-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-bromo-4-methoxyphenyl)-3-fluorobenzene-1,2-diamine
PubChem CID115125595
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name2-N-(3-bromo-4-methoxyphenyl)-3-fluorobenzene-1,2-diamine
SMILESCOc1ccc(Nc2c(N)cccc2F)cc1Br
InChIInChI=1S/C13H12BrFN2O/c1-18-12-6-5-8(7-9(12)14)17-13-10(15)3-2-4-11(13)16/h2-7,17H,16H2,1H3
InChIKeyWXWFJBSULSCRCG-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'}

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Related Compounds

3-fluoro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine
CID 115125585
2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-3-methylbenzene-1,2-diamine
CID 107335791
2-N-(2-bromo-6-fluorophenyl)-4,5-dimethoxybenzene-1,2-diamine
CID 107596753
4-N-(2-bromo-6-fluorophenyl)-2-propoxybenzene-1,4-diamine
CID 107596748
3-fluoro-2-N-(6-methylnaphthalen-2-yl)benzene-1,2-diamine
CID 115125644
1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 82858496
N-[(3-bromo-4-methoxyphenyl)methyl]-2,6-difluoroaniline
CID 43229828
3-chloro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine
CID 54964711
2-N-(3-chloro-4-methoxyphenyl)-3-methylbenzene-1,2-diamine
CID 113333668
4-N-(3-bromo-4-methoxyphenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83005307
2,6-difluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,4-diamine
CID 114837137
1-N-(3,4-dimethoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 60783176

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromo-4-methoxyphenyl)-3-fluorobenzene-1,2-diamine?
The IUPAC name of 2-N-(3-bromo-4-methoxyphenyl)-3-fluorobenzene-1,2-diamine (CID 115125595) is 2-N-(3-bromo-4-methoxyphenyl)-3-fluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-(3-bromo-4-methoxyphenyl)-3-fluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-(3-bromo-4-methoxyphenyl)-3-fluorobenzene-1,2-diamine is COc1ccc(Nc2c(N)cccc2F)cc1Br.
What is the InChIKey of 2-N-(3-bromo-4-methoxyphenyl)-3-fluorobenzene-1,2-diamine?
The InChIKey is WXWFJBSULSCRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-18-12-6-5-8(7-9(12)14)17-13-10(15)3-2-4-11(13)16/h2-7,17H,16H2,1H3.
What are the key properties of 2-N-(3-bromo-4-methoxyphenyl)-3-fluorobenzene-1,2-diamine?
2-N-(3-bromo-4-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 2-N-(3-bromo-4-methoxyphenyl)-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 115125595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).