4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine

C13H11ClF2N2O — CID 114837240

IUPAC4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine
SMILESCOc1cc(Nc2cc(F)c(Cl)cc2N)ccc1F
InChIInChI=1S/C13H11ClF2N2O/c1-19-13-4-7(2-3-9(13)15)18-12-6-10(16)8(14)5-11(12)17/h2-6,18H,17H2,1H3
InChIKeySUMKVNGNAONOLX-UHFFFAOYSA-N
MW284.69 g/mol
LogP3.95
Rot. Bonds3

About 4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine

4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine (PubChem CID 114837240) has the molecular formula C13H11ClF2N2O and a molecular weight of 284.69 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine
PubChem CID114837240
Molecular FormulaC13H11ClF2N2O
Molecular Weight284.69 g/mol
Exact Mass284.05
IUPAC Name4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine
SMILESCOc1cc(Nc2cc(F)c(Cl)cc2N)ccc1F
InChIInChI=1S/C13H11ClF2N2O/c1-19-13-4-7(2-3-9(13)15)18-12-6-10(16)8(14)5-11(12)17/h2-6,18H,17H2,1H3
InChIKeySUMKVNGNAONOLX-UHFFFAOYSA-N
XLogP3.95
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.69
LogP ≤ 53.95
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-chloro-1-N-(4-chloro-3-fluorophenyl)-5-fluorobenzene-1,2-diamine
CID 66077226
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-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63598167
4-chloro-5-fluoro-1-N-(2-methoxy-5-methylphenyl)benzene-1,2-diamine
CID 66078169
1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66078253
1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589840
1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66077387
4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
CID 66078362
1-N-(4-fluoro-3-methoxyphenyl)-3-methoxybenzene-1,2-diamine
CID 114837261
2-N-(3-chloro-4-methoxyphenyl)-4,5-dimethoxybenzene-1,2-diamine
CID 83004208
1-N-(4-fluoro-3-methoxyphenyl)-2-methylbenzene-1,4-diamine
CID 114837165

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine (CID 114837240) is 4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine is COc1cc(Nc2cc(F)c(Cl)cc2N)ccc1F.
What is the InChIKey of 4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine?
The InChIKey is SUMKVNGNAONOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2O/c1-19-13-4-7(2-3-9(13)15)18-12-6-10(16)8(14)5-11(12)17/h2-6,18H,17H2,1H3.
What are the key properties of 4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine?
4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine has a molecular weight of 284.69 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine is sourced from PubChem (CID 114837240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).