N-[1-(5-chlorothiophen-2-yl)ethyl]-3-fluoropropan-1-amine

C9H13ClFNS — CID 81106687

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-3-fluoropropan-1-amine
SMILESCC(NCCCF)c1ccc(Cl)s1
InChIInChI=1S/C9H13ClFNS/c1-7(12-6-2-5-11)8-3-4-9(10)13-8/h3-4,7,12H,2,5-6H2,1H3
InChIKeyPNJIIYHLJKPHGD-UHFFFAOYSA-N
MW221.73 g/mol
LogP3.41
Rot. Bonds5

About N-[1-(5-chlorothiophen-2-yl)ethyl]-3-fluoropropan-1-amine

N-[1-(5-chlorothiophen-2-yl)ethyl]-3-fluoropropan-1-amine (PubChem CID 81106687) has the molecular formula C9H13ClFNS and a molecular weight of 221.73 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-3-fluoropropan-1-amine
PubChem CID81106687
Molecular FormulaC9H13ClFNS
Molecular Weight221.73 g/mol
Exact Mass221.04
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-3-fluoropropan-1-amine
SMILESCC(NCCCF)c1ccc(Cl)s1
InChIInChI=1S/C9H13ClFNS/c1-7(12-6-2-5-11)8-3-4-9(10)13-8/h3-4,7,12H,2,5-6H2,1H3
InChIKeyPNJIIYHLJKPHGD-UHFFFAOYSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(5-chlorothiophen-2-yl)ethyl]-3-fluoropropan-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 N-[1-(5-chlorothiophen-2-yl)ethyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-3-fluoropropan-1-amine (CID 81106687) is N-[1-(5-chlorothiophen-2-yl)ethyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-3-fluoropropan-1-amine is CC(NCCCF)c1ccc(Cl)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-3-fluoropropan-1-amine?
The InChIKey is PNJIIYHLJKPHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClFNS/c1-7(12-6-2-5-11)8-3-4-9(10)13-8/h3-4,7,12H,2,5-6H2,1H3.
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-3-fluoropropan-1-amine?
N-[1-(5-chlorothiophen-2-yl)ethyl]-3-fluoropropan-1-amine has a molecular weight of 221.73 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 81106687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).