1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine

C13H11F3N2O — CID 63598167

IUPAC1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(Nc2ccc(F)c(F)c2)c(N)cc1F
InChIInChI=1S/C13H11F3N2O/c1-19-13-6-12(11(17)5-10(13)16)18-7-2-3-8(14)9(15)4-7/h2-6,18H,17H2,1H3
InChIKeyDONSIBZYXQQXQQ-UHFFFAOYSA-N
MW268.24 g/mol
LogP3.44
Rot. Bonds3

About 1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine

1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine (PubChem CID 63598167) has the molecular formula C13H11F3N2O and a molecular weight of 268.24 g/mol. Its IUPAC name is 1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
PubChem CID63598167
Molecular FormulaC13H11F3N2O
Molecular Weight268.24 g/mol
Exact Mass268.08
IUPAC Name1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(Nc2ccc(F)c(F)c2)c(N)cc1F
InChIInChI=1S/C13H11F3N2O/c1-19-13-6-12(11(17)5-10(13)16)18-7-2-3-8(14)9(15)4-7/h2-6,18H,17H2,1H3
InChIKeyDONSIBZYXQQXQQ-UHFFFAOYSA-N
XLogP3.44
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 53.44
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

4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine
CID 63600094
1-N-[3-(dimethylamino)-4-methylphenyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 115376304
4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine
CID 114837240
4-fluoro-1-N-(2-fluorophenyl)-5-methoxybenzene-1,2-diamine
CID 63599048
1-N-(4-fluoro-3-methoxyphenyl)-4-methoxybenzene-1,2-diamine
CID 114837167
2-N-(4-fluoro-3-methoxyphenyl)-4-methoxybenzene-1,2-diamine
CID 114837286
1-N-(3-fluoro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine
CID 43380700
3,4-difluoro-N-(5-fluoro-2-methoxyphenyl)aniline
CID 82536880
4-fluoro-1-N-(4-fluoro-2-methylphenyl)-5-methoxybenzene-1,2-diamine
CID 63599579
2-fluoro-5-methoxy-1-N-(4-methoxy-3-methylphenyl)benzene-1,4-diamine
CID 107258978
4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine
CID 116735679
4-ethoxy-5-fluoro-2-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 63592152

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
The IUPAC name of 1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine (CID 63598167) is 1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine is COc1cc(Nc2ccc(F)c(F)c2)c(N)cc1F.
What is the InChIKey of 1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
The InChIKey is DONSIBZYXQQXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O/c1-19-13-6-12(11(17)5-10(13)16)18-7-2-3-8(14)9(15)4-7/h2-6,18H,17H2,1H3.
What are the key properties of 1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine has a molecular weight of 268.24 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine is sourced from PubChem (CID 63598167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).