1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine

C13H11BrF2N2O — CID 63597815

IUPAC1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(Nc2ccc(F)cc2Br)c(N)cc1F
InChIInChI=1S/C13H11BrF2N2O/c1-19-13-6-12(10(17)5-9(13)16)18-11-3-2-7(15)4-8(11)14/h2-6,18H,17H2,1H3
InChIKeyCTQDLFIXHZJMPY-UHFFFAOYSA-N
MW329.14 g/mol
LogP4.06
Rot. Bonds3

About 1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine

1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine (PubChem CID 63597815) has the molecular formula C13H11BrF2N2O and a molecular weight of 329.14 g/mol. Its IUPAC name is 1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
PubChem CID63597815
Molecular FormulaC13H11BrF2N2O
Molecular Weight329.14 g/mol
Exact Mass328.00
IUPAC Name1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(Nc2ccc(F)cc2Br)c(N)cc1F
InChIInChI=1S/C13H11BrF2N2O/c1-19-13-6-12(10(17)5-9(13)16)18-11-3-2-7(15)4-8(11)14/h2-6,18H,17H2,1H3
InChIKeyCTQDLFIXHZJMPY-UHFFFAOYSA-N
XLogP4.06
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 54.06
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

1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63593995
4-fluoro-1-N-(4-fluoro-2-methylphenyl)-5-methoxybenzene-1,2-diamine
CID 63599579
4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile
CID 107787234
4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine
CID 66111706
1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 102852460
4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine
CID 103410813
4-fluoro-1-N-(2-fluorophenyl)-5-methoxybenzene-1,2-diamine
CID 63599048
4-fluoro-5-methoxy-1-N-(4-methoxy-2-methylphenyl)benzene-1,2-diamine
CID 63598024
2-N-(4-fluoro-2-iodophenyl)-4,5-dimethoxybenzene-1,2-diamine
CID 83008637
1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63598167
4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine
CID 63600094
2-N-(2-bromo-6-fluorophenyl)-4,5-dimethoxybenzene-1,2-diamine
CID 107596753

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
The IUPAC name of 1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine (CID 63597815) is 1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine is COc1cc(Nc2ccc(F)cc2Br)c(N)cc1F.
What is the InChIKey of 1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
The InChIKey is CTQDLFIXHZJMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O/c1-19-13-6-12(10(17)5-9(13)16)18-11-3-2-7(15)4-8(11)14/h2-6,18H,17H2,1H3.
What are the key properties of 1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine has a molecular weight of 329.14 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine is sourced from PubChem (CID 63597815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).