5-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-fluorobenzene-1,2,4-triamine

C13H20ClFN4 — CID 103552535

IUPAC5-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-fluorobenzene-1,2,4-triamine
SMILESCCN1CCCC1CNc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C13H20ClFN4/c1-2-19-5-3-4-8(19)7-18-13-10(17)6-9(16)11(14)12(13)15/h6,8,18H,2-5,7,16-17H2,1H3
InChIKeyVZFMHYVKYVEIIY-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.54
Rot. Bonds4

About 5-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-fluorobenzene-1,2,4-triamine

5-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-fluorobenzene-1,2,4-triamine (PubChem CID 103552535) has the molecular formula C13H20ClFN4 and a molecular weight of 286.78 g/mol. Its IUPAC name is 5-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-fluorobenzene-1,2,4-triamine.

Molecular Properties

Compound Name5-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-fluorobenzene-1,2,4-triamine
PubChem CID103552535
Molecular FormulaC13H20ClFN4
Molecular Weight286.78 g/mol
Exact Mass286.14
IUPAC Name5-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-fluorobenzene-1,2,4-triamine
SMILESCCN1CCCC1CNc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C13H20ClFN4/c1-2-19-5-3-4-8(19)7-18-13-10(17)6-9(16)11(14)12(13)15/h6,8,18H,2-5,7,16-17H2,1H3
InChIKeyVZFMHYVKYVEIIY-UHFFFAOYSA-N
XLogP2.54
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-fluorobenzene-1,2,4-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-fluorobenzene-1,2,4-triamine?
The IUPAC name of 5-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-fluorobenzene-1,2,4-triamine (CID 103552535) is 5-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-fluorobenzene-1,2,4-triamine.
What is the SMILES notation for 5-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-fluorobenzene-1,2,4-triamine?
The canonical SMILES for 5-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-fluorobenzene-1,2,4-triamine is CCN1CCCC1CNc1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 5-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-fluorobenzene-1,2,4-triamine?
The InChIKey is VZFMHYVKYVEIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN4/c1-2-19-5-3-4-8(19)7-18-13-10(17)6-9(16)11(14)12(13)15/h6,8,18H,2-5,7,16-17H2,1H3.
What are the key properties of 5-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-fluorobenzene-1,2,4-triamine?
5-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-fluorobenzene-1,2,4-triamine has a molecular weight of 286.78 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-fluorobenzene-1,2,4-triamine is sourced from PubChem (CID 103552535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).