5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine

C9H13ClFN3 — CID 103552641

IUPAC5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine
SMILESCCN(C)c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C9H13ClFN3/c1-3-14(2)9-6(13)4-5(12)7(10)8(9)11/h4H,3,12-13H2,1-2H3
InChIKeyFBKOCZQQWVCTGS-UHFFFAOYSA-N
MW217.68 g/mol
LogP2.10
Rot. Bonds2

About 5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine

5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine (PubChem CID 103552641) has the molecular formula C9H13ClFN3 and a molecular weight of 217.68 g/mol. Its IUPAC name is 5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine
PubChem CID103552641
Molecular FormulaC9H13ClFN3
Molecular Weight217.68 g/mol
Exact Mass217.08
IUPAC Name5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine
SMILESCCN(C)c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C9H13ClFN3/c1-3-14(2)9-6(13)4-5(12)7(10)8(9)11/h4H,3,12-13H2,1-2H3
InChIKeyFBKOCZQQWVCTGS-UHFFFAOYSA-N
XLogP2.10
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 52.10
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

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
2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide
CID 103552661
5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine
CID 103552904
5-chloro-1-N-[(2-chlorophenyl)methyl]-6-fluoro-1-N-methylbenzene-1,2,4-triamine
CID 103552776
2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide
CID 103552909
4-[(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)methyl]oxan-4-ol
CID 103553535
5-chloro-1-N-cycloheptyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine
CID 103552727
5-chloro-6-fluoro-1-N-(2-fluorophenyl)-1-N-methylbenzene-1,2,4-triamine
CID 103552991
5-chloro-6-fluoro-1-N-methyl-1-N-(3-methylphenyl)benzene-1,2,4-triamine
CID 103552989
2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide
CID 103552879
5-chloro-1-N-[2-[ethyl(methyl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine
CID 103553047

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine?
The IUPAC name of 5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine (CID 103552641) is 5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine.
What is the SMILES notation for 5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine?
The canonical SMILES for 5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine is CCN(C)c1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine?
The InChIKey is FBKOCZQQWVCTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClFN3/c1-3-14(2)9-6(13)4-5(12)7(10)8(9)11/h4H,3,12-13H2,1-2H3.
What are the key properties of 5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine?
5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 217.68 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 103552641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).