4-chloro-2-ethyl-N-(3-fluoropropyl)butan-1-amine

C9H19ClFN — CID 81113329

IUPAC4-chloro-2-ethyl-N-(3-fluoropropyl)butan-1-amine
SMILESCCC(CCCl)CNCCCF
InChIInChI=1S/C9H19ClFN/c1-2-9(4-5-10)8-12-7-3-6-11/h9,12H,2-8H2,1H3
InChIKeyDJODKZHAHWTELV-UHFFFAOYSA-N
MW195.71 g/mol
LogP2.59
Rot. Bonds8

About 4-chloro-2-ethyl-N-(3-fluoropropyl)butan-1-amine

4-chloro-2-ethyl-N-(3-fluoropropyl)butan-1-amine (PubChem CID 81113329) has the molecular formula C9H19ClFN and a molecular weight of 195.71 g/mol. Its IUPAC name is 4-chloro-2-ethyl-N-(3-fluoropropyl)butan-1-amine.

Molecular Properties

Compound Name4-chloro-2-ethyl-N-(3-fluoropropyl)butan-1-amine
PubChem CID81113329
Molecular FormulaC9H19ClFN
Molecular Weight195.71 g/mol
Exact Mass195.12
IUPAC Name4-chloro-2-ethyl-N-(3-fluoropropyl)butan-1-amine
SMILESCCC(CCCl)CNCCCF
InChIInChI=1S/C9H19ClFN/c1-2-9(4-5-10)8-12-7-3-6-11/h9,12H,2-8H2,1H3
InChIKeyDJODKZHAHWTELV-UHFFFAOYSA-N
XLogP2.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.71
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-2-ethyl-N-(3-fluoropropyl)butan-1-amine 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 4-chloro-2-ethyl-N-(3-fluoropropyl)butan-1-amine?
The IUPAC name of 4-chloro-2-ethyl-N-(3-fluoropropyl)butan-1-amine (CID 81113329) is 4-chloro-2-ethyl-N-(3-fluoropropyl)butan-1-amine.
What is the SMILES notation for 4-chloro-2-ethyl-N-(3-fluoropropyl)butan-1-amine?
The canonical SMILES for 4-chloro-2-ethyl-N-(3-fluoropropyl)butan-1-amine is CCC(CCCl)CNCCCF.
What is the InChIKey of 4-chloro-2-ethyl-N-(3-fluoropropyl)butan-1-amine?
The InChIKey is DJODKZHAHWTELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClFN/c1-2-9(4-5-10)8-12-7-3-6-11/h9,12H,2-8H2,1H3.
What are the key properties of 4-chloro-2-ethyl-N-(3-fluoropropyl)butan-1-amine?
4-chloro-2-ethyl-N-(3-fluoropropyl)butan-1-amine has a molecular weight of 195.71 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-N-(3-fluoropropyl)butan-1-amine is sourced from PubChem (CID 81113329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).