N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

C11H15ClF3NOS — CID 54962389

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCC(NCCCOCC(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C11H15ClF3NOS/c1-8(9-3-4-10(12)18-9)16-5-2-6-17-7-11(13,14)15/h3-4,8,16H,2,5-7H2,1H3
InChIKeyAGYNXBMHUINQPS-UHFFFAOYSA-N
MW301.76 g/mol
LogP4.02
Rot. Bonds7

About N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 54962389) has the molecular formula C11H15ClF3NOS and a molecular weight of 301.76 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID54962389
Molecular FormulaC11H15ClF3NOS
Molecular Weight301.76 g/mol
Exact Mass301.05
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCC(NCCCOCC(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C11H15ClF3NOS/c1-8(9-3-4-10(12)18-9)16-5-2-6-17-7-11(13,14)15/h3-4,8,16H,2,5-7H2,1H3
InChIKeyAGYNXBMHUINQPS-UHFFFAOYSA-N
XLogP4.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-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-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 54962389) is N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is CC(NCCCOCC(F)(F)F)c1ccc(Cl)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is AGYNXBMHUINQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3NOS/c1-8(9-3-4-10(12)18-9)16-5-2-6-17-7-11(13,14)15/h3-4,8,16H,2,5-7H2,1H3.
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 301.76 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 54962389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).