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

C13H12F2N2O — CID 113325112

IUPAC3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine
SMILESCOc1ccc(Nc2cc(F)cc(F)c2N)cc1
InChIInChI=1S/C13H12F2N2O/c1-18-10-4-2-9(3-5-10)17-12-7-8(14)6-11(15)13(12)16/h2-7,17H,16H2,1H3
InChIKeyRHJGDQRRBGKZSS-UHFFFAOYSA-N
MW250.25 g/mol
LogP3.30
Rot. Bonds3

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

3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine (PubChem CID 113325112) has the molecular formula C13H12F2N2O and a molecular weight of 250.25 g/mol. Its IUPAC name is 3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine
PubChem CID113325112
Molecular FormulaC13H12F2N2O
Molecular Weight250.25 g/mol
Exact Mass250.09
IUPAC Name3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine
SMILESCOc1ccc(Nc2cc(F)cc(F)c2N)cc1
InChIInChI=1S/C13H12F2N2O/c1-18-10-4-2-9(3-5-10)17-12-7-8(14)6-11(15)13(12)16/h2-7,17H,16H2,1H3
InChIKeyRHJGDQRRBGKZSS-UHFFFAOYSA-N
XLogP3.30
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506512
1-N-(4-ethylphenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506549
1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506548
4-methoxy-2-N-(4-methoxyphenyl)benzene-1,2-diamine
CID 69243063
2-amino-3-fluoro-6-(4-methoxyanilino)benzoic acid
CID 83215965
4-(aminomethyl)-2-fluoro-N-(4-methoxyphenyl)aniline
CID 82295213
3,4,5-trifluoro-N-(4-methoxyphenyl)aniline
CID 52951070
3,5-difluoro-1-N-(4-fluoro-2-methylphenyl)benzene-1,2-diamine
CID 113325134
1-N-(5-chloro-2-fluorophenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506596
3,5-difluoro-1-N-thiophen-3-ylbenzene-1,2-diamine
CID 115507118
5-fluoro-N-(4-methoxyphenyl)-2-nitroaniline
CID 18994149
3-N-(4-methoxyphenyl)pyridine-3,4-diamine
CID 13441292

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine?
The IUPAC name of 3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine (CID 113325112) is 3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine.
What is the SMILES notation for 3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine?
The canonical SMILES for 3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine is COc1ccc(Nc2cc(F)cc(F)c2N)cc1.
What is the InChIKey of 3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine?
The InChIKey is RHJGDQRRBGKZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O/c1-18-10-4-2-9(3-5-10)17-12-7-8(14)6-11(15)13(12)16/h2-7,17H,16H2,1H3.
What are the key properties of 3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine?
3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine has a molecular weight of 250.25 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine is sourced from PubChem (CID 113325112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).