3-N-(2-chloro-4-fluoro-5-methylphenyl)benzene-1,3-diamine

C13H12ClFN2 — CID 112734728

IUPAC3-N-(2-chloro-4-fluoro-5-methylphenyl)benzene-1,3-diamine
SMILESCc1cc(Nc2cccc(N)c2)c(Cl)cc1F
InChIInChI=1S/C13H12ClFN2/c1-8-5-13(11(14)7-12(8)15)17-10-4-2-3-9(16)6-10/h2-7,17H,16H2,1H3
InChIKeyVSWNTLDVSKXWDB-UHFFFAOYSA-N
MW250.70 g/mol
LogP4.11
Rot. Bonds2

About 3-N-(2-chloro-4-fluoro-5-methylphenyl)benzene-1,3-diamine

3-N-(2-chloro-4-fluoro-5-methylphenyl)benzene-1,3-diamine (PubChem CID 112734728) has the molecular formula C13H12ClFN2 and a molecular weight of 250.70 g/mol. Its IUPAC name is 3-N-(2-chloro-4-fluoro-5-methylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-chloro-4-fluoro-5-methylphenyl)benzene-1,3-diamine
PubChem CID112734728
Molecular FormulaC13H12ClFN2
Molecular Weight250.70 g/mol
Exact Mass250.07
IUPAC Name3-N-(2-chloro-4-fluoro-5-methylphenyl)benzene-1,3-diamine
SMILESCc1cc(Nc2cccc(N)c2)c(Cl)cc1F
InChIInChI=1S/C13H12ClFN2/c1-8-5-13(11(14)7-12(8)15)17-10-4-2-3-9(16)6-10/h2-7,17H,16H2,1H3
InChIKeyVSWNTLDVSKXWDB-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

3-N-(2-chloro-5-fluorophenyl)benzene-1,3-diamine
CID 107526846
3-N-(4-chloro-2-fluorophenyl)benzene-1,3-diamine
CID 61469504
1-N-(4-chloro-3-fluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590102
3-chloro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 113458519
3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine
CID 43132793
1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589840
1-N-(3,5-dichlorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589866
3-N-(3,5-dichloro-4-fluorophenyl)-4-methylbenzene-1,3-diamine
CID 107571479
4-chloro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine
CID 113315750
1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589913
4-methyl-3-N-(3-methylphenyl)benzene-1,3-diamine
CID 62588854
2-methyl-1-N-(3-methylphenyl)benzene-1,4-diamine
CID 43165599

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chloro-4-fluoro-5-methylphenyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(2-chloro-4-fluoro-5-methylphenyl)benzene-1,3-diamine (CID 112734728) is 3-N-(2-chloro-4-fluoro-5-methylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-chloro-4-fluoro-5-methylphenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(2-chloro-4-fluoro-5-methylphenyl)benzene-1,3-diamine is Cc1cc(Nc2cccc(N)c2)c(Cl)cc1F.
What is the InChIKey of 3-N-(2-chloro-4-fluoro-5-methylphenyl)benzene-1,3-diamine?
The InChIKey is VSWNTLDVSKXWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2/c1-8-5-13(11(14)7-12(8)15)17-10-4-2-3-9(16)6-10/h2-7,17H,16H2,1H3.
What are the key properties of 3-N-(2-chloro-4-fluoro-5-methylphenyl)benzene-1,3-diamine?
3-N-(2-chloro-4-fluoro-5-methylphenyl)benzene-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-fluoro-5-methylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 112734728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).