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

C13H12ClFN2 — CID 113458519

IUPAC3-chloro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
SMILESCc1ccc(Nc2cccc(Cl)c2N)cc1F
InChIInChI=1S/C13H12ClFN2/c1-8-5-6-9(7-11(8)15)17-12-4-2-3-10(14)13(12)16/h2-7,17H,16H2,1H3
InChIKeyARMJSEIGGAWUJR-UHFFFAOYSA-N
MW250.70 g/mol
LogP4.11
Rot. Bonds2

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

3-chloro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine (PubChem CID 113458519) has the molecular formula C13H12ClFN2 and a molecular weight of 250.70 g/mol. Its IUPAC name is 3-chloro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
PubChem CID113458519
Molecular FormulaC13H12ClFN2
Molecular Weight250.70 g/mol
Exact Mass250.07
IUPAC Name3-chloro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
SMILESCc1ccc(Nc2cccc(Cl)c2N)cc1F
InChIInChI=1S/C13H12ClFN2/c1-8-5-6-9(7-11(8)15)17-12-4-2-3-10(14)13(12)16/h2-7,17H,16H2,1H3
InChIKeyARMJSEIGGAWUJR-UHFFFAOYSA-N
XLogP4.11
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.70
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 29067362
3-chloro-1-N-(4-chlorophenyl)benzene-1,2-diamine
CID 104834042
ethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate
CID 115544518
3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-1,2-diamine
CID 104834471
1-N-(4-chloro-3-fluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590102
3-N-(2-chloro-4-fluoro-5-methylphenyl)benzene-1,3-diamine
CID 112734728
3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 104834692
3-chloro-1-N-(2,3-dimethylphenyl)benzene-1,2-diamine
CID 104834056
3-chloro-1-N-(2,4-difluorophenyl)benzene-1,2-diamine
CID 104834051
2,3-dichloro-N-(3,4-difluorophenyl)aniline
CID 82536860
ethyl 2-amino-3-(4-chloro-3-fluoroanilino)benzoate
CID 115545226
6-chloro-2-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 80762147

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine (CID 113458519) is 3-chloro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine is Cc1ccc(Nc2cccc(Cl)c2N)cc1F.
What is the InChIKey of 3-chloro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine?
The InChIKey is ARMJSEIGGAWUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2/c1-8-5-6-9(7-11(8)15)17-12-4-2-3-10(14)13(12)16/h2-7,17H,16H2,1H3.
What are the key properties of 3-chloro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine?
3-chloro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine has a molecular weight of 250.70 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 113458519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).