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

C13H12ClFN2 — CID 29066317

IUPAC1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine
SMILESCc1ccc(Nc2ccc(F)cc2N)cc1Cl
InChIInChI=1S/C13H12ClFN2/c1-8-2-4-10(7-11(8)14)17-13-5-3-9(15)6-12(13)16/h2-7,17H,16H2,1H3
InChIKeyOSHYWGMCHXTTGL-UHFFFAOYSA-N
MW250.70 g/mol
LogP4.11
Rot. Bonds2

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

1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine (PubChem CID 29066317) has the molecular formula C13H12ClFN2 and a molecular weight of 250.70 g/mol. Its IUPAC name is 1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine
PubChem CID29066317
Molecular FormulaC13H12ClFN2
Molecular Weight250.70 g/mol
Exact Mass250.07
IUPAC Name1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine
SMILESCc1ccc(Nc2ccc(F)cc2N)cc1Cl
InChIInChI=1S/C13H12ClFN2/c1-8-2-4-10(7-11(8)14)17-13-5-3-9(15)6-12(13)16/h2-7,17H,16H2,1H3
InChIKeyOSHYWGMCHXTTGL-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

4-fluoro-1-N-(6-methylnaphthalen-2-yl)benzene-1,2-diamine
CID 115124737
4-N-(3-chloro-4-methylphenyl)-2-methylbenzene-1,4-diamine
CID 43436245
4-N-(3-chloro-4-methylphenyl)pyridine-3,4-diamine
CID 29066314
4-N-(2-chloro-4-fluorophenyl)benzene-1,4-diamine
CID 29080218
4-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
CID 29066750
1-N-(2,5-dimethylphenyl)-4-fluorobenzene-1,2-diamine
CID 29067161
4-chloro-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 43148758
4-fluoro-1-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine
CID 20780029
2-N-(4-fluorophenyl)-4,5-dimethylbenzene-1,2-diamine
CID 114281220
1-N-(4-chloro-3-fluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590102
1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine
CID 107618565
1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679918

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine (CID 29066317) is 1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine is Cc1ccc(Nc2ccc(F)cc2N)cc1Cl.
What is the InChIKey of 1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine?
The InChIKey is OSHYWGMCHXTTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2/c1-8-2-4-10(7-11(8)14)17-13-5-3-9(15)6-12(13)16/h2-7,17H,16H2,1H3.
What are the key properties of 1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine?
1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-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 1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine is sourced from PubChem (CID 29066317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).