2-N-(5-bromo-2-methoxyphenyl)-4-fluorobenzene-1,2-diamine

C13H12BrFN2O — CID 55068109

IUPAC2-N-(5-bromo-2-methoxyphenyl)-4-fluorobenzene-1,2-diamine
SMILESCOc1ccc(Br)cc1Nc1cc(F)ccc1N
InChIInChI=1S/C13H12BrFN2O/c1-18-13-5-2-8(14)6-12(13)17-11-7-9(15)3-4-10(11)16/h2-7,17H,16H2,1H3
InChIKeyVYUQSTLPEYRABJ-UHFFFAOYSA-N
MW311.15 g/mol
LogP3.92
Rot. Bonds3

About 2-N-(5-bromo-2-methoxyphenyl)-4-fluorobenzene-1,2-diamine

2-N-(5-bromo-2-methoxyphenyl)-4-fluorobenzene-1,2-diamine (PubChem CID 55068109) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is 2-N-(5-bromo-2-methoxyphenyl)-4-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(5-bromo-2-methoxyphenyl)-4-fluorobenzene-1,2-diamine
PubChem CID55068109
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name2-N-(5-bromo-2-methoxyphenyl)-4-fluorobenzene-1,2-diamine
SMILESCOc1ccc(Br)cc1Nc1cc(F)ccc1N
InChIInChI=1S/C13H12BrFN2O/c1-18-13-5-2-8(14)6-12(13)17-11-7-9(15)3-4-10(11)16/h2-7,17H,16H2,1H3
InChIKeyVYUQSTLPEYRABJ-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

2-N-(2,5-dibromophenyl)-4-fluorobenzene-1,2-diamine
CID 55067874
2-N-(2,4-dibromophenyl)-4-fluorobenzene-1,2-diamine
CID 62376625
5-fluoro-N-(4-fluorophenyl)-2-methoxyaniline
CID 82537214
4-N-(5-bromo-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747494
4-fluoro-2-N-[(5-fluoro-2-methoxyphenyl)methyl]benzene-1,2-diamine
CID 115124144
4-bromo-2-N-(5-bromo-2-fluorophenyl)benzene-1,2-diamine
CID 65343677
2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile
CID 82014339
1-N-(5-bromo-2-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 62912318
1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63597815
4-bromo-2-N-[(2-methoxyphenyl)methyl]benzene-1,2-diamine
CID 65343041
4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine
CID 66111706
4-fluoro-2-N-(2,4,5-trimethylphenyl)benzene-1,2-diamine
CID 115124059

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-bromo-2-methoxyphenyl)-4-fluorobenzene-1,2-diamine?
The IUPAC name of 2-N-(5-bromo-2-methoxyphenyl)-4-fluorobenzene-1,2-diamine (CID 55068109) is 2-N-(5-bromo-2-methoxyphenyl)-4-fluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-(5-bromo-2-methoxyphenyl)-4-fluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-(5-bromo-2-methoxyphenyl)-4-fluorobenzene-1,2-diamine is COc1ccc(Br)cc1Nc1cc(F)ccc1N.
What is the InChIKey of 2-N-(5-bromo-2-methoxyphenyl)-4-fluorobenzene-1,2-diamine?
The InChIKey is VYUQSTLPEYRABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-18-13-5-2-8(14)6-12(13)17-11-7-9(15)3-4-10(11)16/h2-7,17H,16H2,1H3.
What are the key properties of 2-N-(5-bromo-2-methoxyphenyl)-4-fluorobenzene-1,2-diamine?
2-N-(5-bromo-2-methoxyphenyl)-4-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-(5-bromo-2-methoxyphenyl)-4-fluorobenzene-1,2-diamine is sourced from PubChem (CID 55068109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).