5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine

C13H21ClFN3 — CID 103552904

IUPAC5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine
SMILESCC(C)CC(C)N(C)c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C13H21ClFN3/c1-7(2)5-8(3)18(4)13-10(17)6-9(16)11(14)12(13)15/h6-8H,5,16-17H2,1-4H3
InChIKeyCPYVPHJXGBQPPC-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.51
Rot. Bonds4

About 5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine

5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine (PubChem CID 103552904) has the molecular formula C13H21ClFN3 and a molecular weight of 273.78 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine.

Molecular Properties

Compound Name5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine
PubChem CID103552904
Molecular FormulaC13H21ClFN3
Molecular Weight273.78 g/mol
Exact Mass273.14
IUPAC Name5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine
SMILESCC(C)CC(C)N(C)c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C13H21ClFN3/c1-7(2)5-8(3)18(4)13-10(17)6-9(16)11(14)12(13)15/h6-8H,5,16-17H2,1-4H3
InChIKeyCPYVPHJXGBQPPC-UHFFFAOYSA-N
XLogP3.51
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.51
H-Bond Donors ≤ 52
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-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine
CID 103552641
5-chloro-1-N-cycloheptyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine
CID 103552727
2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide
CID 103552909
5-chloro-1-N-cyclopentyl-6-fluoro-1-N-(2-methylpropyl)benzene-1,2,4-triamine
CID 103553299
5-chloro-6-fluoro-1-N-(2-methoxyethyl)-1-N-(2-methylpropyl)benzene-1,2,4-triamine
CID 103552877
2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide
CID 103552879
2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N,N-diethylacetamide
CID 103552811
5-chloro-6-fluoro-1-N-methyl-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine
CID 103553397
5-chloro-6-fluoro-1-N-(2-fluorophenyl)-1-N-methylbenzene-1,2,4-triamine
CID 103552991
2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide
CID 103553561
5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid
CID 107195327
2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide
CID 103552661

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine?
The IUPAC name of 5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine (CID 103552904) is 5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine.
What is the SMILES notation for 5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine?
The canonical SMILES for 5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine is CC(C)CC(C)N(C)c1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine?
The InChIKey is CPYVPHJXGBQPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClFN3/c1-7(2)5-8(3)18(4)13-10(17)6-9(16)11(14)12(13)15/h6-8H,5,16-17H2,1-4H3.
What are the key properties of 5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine?
5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine has a molecular weight of 273.78 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine is sourced from PubChem (CID 103552904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).