5-chloro-1-N-(2-chloro-4-methylphenyl)-6-fluorobenzene-1,2,4-triamine

C13H12Cl2FN3 — CID 103552626

IUPAC5-chloro-1-N-(2-chloro-4-methylphenyl)-6-fluorobenzene-1,2,4-triamine
SMILESCc1ccc(Nc2c(N)cc(N)c(Cl)c2F)c(Cl)c1
InChIInChI=1S/C13H12Cl2FN3/c1-6-2-3-10(7(14)4-6)19-13-9(18)5-8(17)11(15)12(13)16/h2-5,19H,17-18H2,1H3
InChIKeyLNBNOULBBMAYGB-UHFFFAOYSA-N
MW300.16 g/mol
LogP4.35
Rot. Bonds2

About 5-chloro-1-N-(2-chloro-4-methylphenyl)-6-fluorobenzene-1,2,4-triamine

5-chloro-1-N-(2-chloro-4-methylphenyl)-6-fluorobenzene-1,2,4-triamine (PubChem CID 103552626) has the molecular formula C13H12Cl2FN3 and a molecular weight of 300.16 g/mol. Its IUPAC name is 5-chloro-1-N-(2-chloro-4-methylphenyl)-6-fluorobenzene-1,2,4-triamine.

Molecular Properties

Compound Name5-chloro-1-N-(2-chloro-4-methylphenyl)-6-fluorobenzene-1,2,4-triamine
PubChem CID103552626
Molecular FormulaC13H12Cl2FN3
Molecular Weight300.16 g/mol
Exact Mass299.04
IUPAC Name5-chloro-1-N-(2-chloro-4-methylphenyl)-6-fluorobenzene-1,2,4-triamine
SMILESCc1ccc(Nc2c(N)cc(N)c(Cl)c2F)c(Cl)c1
InChIInChI=1S/C13H12Cl2FN3/c1-6-2-3-10(7(14)4-6)19-13-9(18)5-8(17)11(15)12(13)16/h2-5,19H,17-18H2,1H3
InChIKeyLNBNOULBBMAYGB-UHFFFAOYSA-N
XLogP4.35
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-N-(2,5-dimethylphenyl)-6-fluorobenzene-1,2,4-triamine
CID 103552595
1-N-(4-bromo-2-ethylphenyl)-5-chloro-6-fluorobenzene-1,2,4-triamine
CID 103553340
5-chloro-1-N-(2-ethylphenyl)-6-fluorobenzene-1,2,4-triamine
CID 103552610
1-N-(2-bromo-5-chlorophenyl)-5-chloro-6-fluorobenzene-1,2,4-triamine
CID 103553339
5-chloro-1-N-(4-chloro-2-methoxy-5-methylphenyl)-6-fluorobenzene-1,2,4-triamine
CID 103552563
5-chloro-1-N-(4-chloro-3-fluorophenyl)-6-fluorobenzene-1,2,4-triamine
CID 103552819
4-chloro-2-N-(2-chloro-4-methylphenyl)benzene-1,2-diamine
CID 115468574
1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine
CID 43349543
2-(2-chloro-4-methylanilino)-3,4-difluorobenzoic acid
CID 142266274
2-chloro-1-N-(2,6-difluoro-3-methylphenyl)benzene-1,4-diamine
CID 82815883
5-chloro-6-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2,4-triamine
CID 103552628
4-N-(2-chloro-4-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
CID 80755521

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-N-(2-chloro-4-methylphenyl)-6-fluorobenzene-1,2,4-triamine?
The IUPAC name of 5-chloro-1-N-(2-chloro-4-methylphenyl)-6-fluorobenzene-1,2,4-triamine (CID 103552626) is 5-chloro-1-N-(2-chloro-4-methylphenyl)-6-fluorobenzene-1,2,4-triamine.
What is the SMILES notation for 5-chloro-1-N-(2-chloro-4-methylphenyl)-6-fluorobenzene-1,2,4-triamine?
The canonical SMILES for 5-chloro-1-N-(2-chloro-4-methylphenyl)-6-fluorobenzene-1,2,4-triamine is Cc1ccc(Nc2c(N)cc(N)c(Cl)c2F)c(Cl)c1.
What is the InChIKey of 5-chloro-1-N-(2-chloro-4-methylphenyl)-6-fluorobenzene-1,2,4-triamine?
The InChIKey is LNBNOULBBMAYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FN3/c1-6-2-3-10(7(14)4-6)19-13-9(18)5-8(17)11(15)12(13)16/h2-5,19H,17-18H2,1H3.
What are the key properties of 5-chloro-1-N-(2-chloro-4-methylphenyl)-6-fluorobenzene-1,2,4-triamine?
5-chloro-1-N-(2-chloro-4-methylphenyl)-6-fluorobenzene-1,2,4-triamine has a molecular weight of 300.16 g/mol, XLogP of 4.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-N-(2-chloro-4-methylphenyl)-6-fluorobenzene-1,2,4-triamine is sourced from PubChem (CID 103552626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).