1-(5-chlorothiophen-2-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine

C13H19ClF3NOS — CID 103148724

IUPAC1-(5-chlorothiophen-2-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCCNC(CCOCC(F)(F)F)Cc1ccc(Cl)s1
InChIInChI=1S/C13H19ClF3NOS/c1-2-6-18-10(5-7-19-9-13(15,16)17)8-11-3-4-12(14)20-11/h3-4,10,18H,2,5-9H2,1H3
InChIKeySMAQXOIGDJZQTD-UHFFFAOYSA-N
MW329.82 g/mol
LogP4.28
Rot. Bonds9

About 1-(5-chlorothiophen-2-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(5-chlorothiophen-2-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148724) has the molecular formula C13H19ClF3NOS and a molecular weight of 329.82 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148724
Molecular FormulaC13H19ClF3NOS
Molecular Weight329.82 g/mol
Exact Mass329.08
IUPAC Name1-(5-chlorothiophen-2-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCCNC(CCOCC(F)(F)F)Cc1ccc(Cl)s1
InChIInChI=1S/C13H19ClF3NOS/c1-2-6-18-10(5-7-19-9-13(15,16)17)8-11-3-4-12(14)20-11/h3-4,10,18H,2,5-9H2,1H3
InChIKeySMAQXOIGDJZQTD-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-chlorothiophen-2-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-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 1-(5-chlorothiophen-2-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148724) is 1-(5-chlorothiophen-2-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine is CCCNC(CCOCC(F)(F)F)Cc1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is SMAQXOIGDJZQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClF3NOS/c1-2-6-18-10(5-7-19-9-13(15,16)17)8-11-3-4-12(14)20-11/h3-4,10,18H,2,5-9H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(5-chlorothiophen-2-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 329.82 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).