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

C13H10BrF3N2O — CID 102852460

IUPAC1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(Nc2cc(Br)c(F)cc2F)c(N)cc1F
InChIInChI=1S/C13H10BrF3N2O/c1-20-13-5-12(10(18)4-9(13)17)19-11-2-6(14)7(15)3-8(11)16/h2-5,19H,18H2,1H3
InChIKeyHUOMOQOWXNZSPL-UHFFFAOYSA-N
MW347.13 g/mol
LogP4.20
Rot. Bonds3

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

1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine (PubChem CID 102852460) has the molecular formula C13H10BrF3N2O and a molecular weight of 347.13 g/mol. Its IUPAC name is 1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
PubChem CID102852460
Molecular FormulaC13H10BrF3N2O
Molecular Weight347.13 g/mol
Exact Mass345.99
IUPAC Name1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(Nc2cc(Br)c(F)cc2F)c(N)cc1F
InChIInChI=1S/C13H10BrF3N2O/c1-20-13-5-12(10(18)4-9(13)17)19-11-2-6(14)7(15)3-8(11)16/h2-5,19H,18H2,1H3
InChIKeyHUOMOQOWXNZSPL-UHFFFAOYSA-N
XLogP4.20
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.13
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine
CID 103410813
1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590831
1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63597815
4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116735392
4-fluoro-1-N-(2-fluorophenyl)-5-methoxybenzene-1,2-diamine
CID 63599048
4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine
CID 116735679
4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile
CID 107787234
1-bromo-2,4-difluoro-5-methoxybenzene
CID 68809379
4-fluoro-5-methoxy-1-N-(4-methoxy-2-methylphenyl)benzene-1,2-diamine
CID 63598024
4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine
CID 66111706
1-N-(5-bromo-2,4-difluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 102852474
4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736340

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
The IUPAC name of 1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine (CID 102852460) is 1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine is COc1cc(Nc2cc(Br)c(F)cc2F)c(N)cc1F.
What is the InChIKey of 1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
The InChIKey is HUOMOQOWXNZSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O/c1-20-13-5-12(10(18)4-9(13)17)19-11-2-6(14)7(15)3-8(11)16/h2-5,19H,18H2,1H3.
What are the key properties of 1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine has a molecular weight of 347.13 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine is sourced from PubChem (CID 102852460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).