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

C13H12ClFN2 — CID 113315750

IUPAC4-chloro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine
SMILESCc1cc(Nc2cc(Cl)ccc2N)ccc1F
InChIInChI=1S/C13H12ClFN2/c1-8-6-10(3-4-11(8)15)17-13-7-9(14)2-5-12(13)16/h2-7,17H,16H2,1H3
InChIKeyBMGVKTZVGGSROA-UHFFFAOYSA-N
MW250.70 g/mol
LogP4.11
Rot. Bonds2

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

4-chloro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine (PubChem CID 113315750) has the molecular formula C13H12ClFN2 and a molecular weight of 250.70 g/mol. Its IUPAC name is 4-chloro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine
PubChem CID113315750
Molecular FormulaC13H12ClFN2
Molecular Weight250.70 g/mol
Exact Mass250.07
IUPAC Name4-chloro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine
SMILESCc1cc(Nc2cc(Cl)ccc2N)ccc1F
InChIInChI=1S/C13H12ClFN2/c1-8-6-10(3-4-11(8)15)17-13-7-9(14)2-5-12(13)16/h2-7,17H,16H2,1H3
InChIKeyBMGVKTZVGGSROA-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-bromo-5-fluoro-1-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine
CID 66111335
1-N-(5-chloro-2-fluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589946
1-N-(4-chloro-3-fluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590102
2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine
CID 62816588
4-chloro-2-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 115468541
4-chloro-2-N-phenylbenzene-1,2-diamine
CID 526554
1-N-(3,5-dichlorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589866
4-chloro-2-N-(2,4-dimethylphenyl)benzene-1,2-diamine
CID 115468556
4-bromo-2-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 65343511
4-chloro-2-N-(2,3,4-trifluorophenyl)benzene-1,2-diamine
CID 113315585
4-chloro-2-N-(3,5-dimethoxyphenyl)benzene-1,2-diamine
CID 115468540
4-chloro-2-N-(2,3-dimethylphenyl)benzene-1,2-diamine
CID 113315599

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine (CID 113315750) is 4-chloro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine is Cc1cc(Nc2cc(Cl)ccc2N)ccc1F.
What is the InChIKey of 4-chloro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine?
The InChIKey is BMGVKTZVGGSROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2/c1-8-6-10(3-4-11(8)15)17-13-7-9(14)2-5-12(13)16/h2-7,17H,16H2,1H3.
What are the key properties of 4-chloro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine?
4-chloro-2-N-(4-fluoro-3-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 4-chloro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 113315750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).