1-N-(2,5-dichloro-4-methylphenyl)-4-fluoro-5-methoxybenzene-1,2-diamine

C14H13Cl2FN2O — CID 104725821

IUPAC1-N-(2,5-dichloro-4-methylphenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(Nc2cc(Cl)c(C)cc2Cl)c(N)cc1F
InChIInChI=1S/C14H13Cl2FN2O/c1-7-3-9(16)12(4-8(7)15)19-13-6-14(20-2)10(17)5-11(13)18/h3-6,19H,18H2,1-2H3
InChIKeyNKLUZQFIKCKXHM-UHFFFAOYSA-N
MW315.18 g/mol
LogP4.78
Rot. Bonds3

About 1-N-(2,5-dichloro-4-methylphenyl)-4-fluoro-5-methoxybenzene-1,2-diamine

1-N-(2,5-dichloro-4-methylphenyl)-4-fluoro-5-methoxybenzene-1,2-diamine (PubChem CID 104725821) has the molecular formula C14H13Cl2FN2O and a molecular weight of 315.18 g/mol. Its IUPAC name is 1-N-(2,5-dichloro-4-methylphenyl)-4-fluoro-5-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2,5-dichloro-4-methylphenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
PubChem CID104725821
Molecular FormulaC14H13Cl2FN2O
Molecular Weight315.18 g/mol
Exact Mass314.04
IUPAC Name1-N-(2,5-dichloro-4-methylphenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(Nc2cc(Cl)c(C)cc2Cl)c(N)cc1F
InChIInChI=1S/C14H13Cl2FN2O/c1-7-3-9(16)12(4-8(7)15)19-13-6-14(20-2)10(17)5-11(13)18/h3-6,19H,18H2,1-2H3
InChIKeyNKLUZQFIKCKXHM-UHFFFAOYSA-N
XLogP4.78
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-(2,5-dichloro-4-methylphenyl)-4-fluoro-5-methoxybenzene-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

4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116735392
4-fluoro-1-N-(4-fluoro-2-methylphenyl)-5-methoxybenzene-1,2-diamine
CID 63599579
4-fluoro-5-methoxy-1-N-(4-methoxy-2-methylphenyl)benzene-1,2-diamine
CID 63598024
4-fluoro-1-N-(2-fluorophenyl)-5-methoxybenzene-1,2-diamine
CID 63599048
1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63598167
1-N-(5-chloro-2-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589872
4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736258
1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 102852460
4-chloro-2-N-(4-chloro-2-methoxy-5-methylphenyl)benzene-1,2-diamine
CID 115468524
1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589840
1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63597815
1-N-(5-chloro-2-methylphenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258741

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,5-dichloro-4-methylphenyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
The IUPAC name of 1-N-(2,5-dichloro-4-methylphenyl)-4-fluoro-5-methoxybenzene-1,2-diamine (CID 104725821) is 1-N-(2,5-dichloro-4-methylphenyl)-4-fluoro-5-methoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2,5-dichloro-4-methylphenyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-(2,5-dichloro-4-methylphenyl)-4-fluoro-5-methoxybenzene-1,2-diamine is COc1cc(Nc2cc(Cl)c(C)cc2Cl)c(N)cc1F.
What is the InChIKey of 1-N-(2,5-dichloro-4-methylphenyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
The InChIKey is NKLUZQFIKCKXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2FN2O/c1-7-3-9(16)12(4-8(7)15)19-13-6-14(20-2)10(17)5-11(13)18/h3-6,19H,18H2,1-2H3.
What are the key properties of 1-N-(2,5-dichloro-4-methylphenyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
1-N-(2,5-dichloro-4-methylphenyl)-4-fluoro-5-methoxybenzene-1,2-diamine has a molecular weight of 315.18 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,5-dichloro-4-methylphenyl)-4-fluoro-5-methoxybenzene-1,2-diamine is sourced from PubChem (CID 104725821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).