3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine

C13H12ClFN2 — CID 112647082

IUPAC3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine
SMILESCc1cc(N)cc(Nc2ccc(F)cc2Cl)c1
InChIInChI=1S/C13H12ClFN2/c1-8-4-10(16)7-11(5-8)17-13-3-2-9(15)6-12(13)14/h2-7,17H,16H2,1H3
InChIKeyFEUNBYFGXWTGLA-UHFFFAOYSA-N
MW250.70 g/mol
LogP4.11
Rot. Bonds2

About 3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine

3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine (PubChem CID 112647082) has the molecular formula C13H12ClFN2 and a molecular weight of 250.70 g/mol. Its IUPAC name is 3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine
PubChem CID112647082
Molecular FormulaC13H12ClFN2
Molecular Weight250.70 g/mol
Exact Mass250.07
IUPAC Name3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine
SMILESCc1cc(N)cc(Nc2ccc(F)cc2Cl)c1
InChIInChI=1S/C13H12ClFN2/c1-8-4-10(16)7-11(5-8)17-13-3-2-9(15)6-12(13)14/h2-7,17H,16H2,1H3
InChIKeyFEUNBYFGXWTGLA-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-N-(2-chloro-4-fluorophenyl)benzene-1,4-diamine
CID 29080218
3-N-(2-fluoro-4-methylphenyl)-5-methylbenzene-1,3-diamine
CID 112647070
3-N-(5-chloro-2-methylphenyl)-5-methylbenzene-1,3-diamine
CID 112647073
2-chloro-4-fluoro-N-phenylaniline
CID 86051149
3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine
CID 80723730
3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine
CID 60877088
1-N-(2-chloro-4-fluorophenyl)-2-fluorobenzene-1,4-diamine
CID 29080215
3-N-(5-chloroquinolin-8-yl)-5-methylbenzene-1,3-diamine
CID 116783012
3-N-(2-chloro-5-fluorophenyl)benzene-1,3-diamine
CID 107526846
3-N-(2-chloro-4-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80721519
3-N-(2-bromo-5-methylphenyl)-5-methylbenzene-1,3-diamine
CID 112648174
4-N-(2-chloro-4-fluorophenyl)-1-N-ethyl-2-methylbenzene-1,4-diamine
CID 156868277

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine (CID 112647082) is 3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine is Cc1cc(N)cc(Nc2ccc(F)cc2Cl)c1.
What is the InChIKey of 3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine?
The InChIKey is FEUNBYFGXWTGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2/c1-8-4-10(16)7-11(5-8)17-13-3-2-9(15)6-12(13)14/h2-7,17H,16H2,1H3.
What are the key properties of 3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine?
3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-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-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine is sourced from PubChem (CID 112647082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).