4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-1-amine

C14H20F3NS — CID 81343644

IUPAC4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-1-amine
SMILESCC(NCCCC(F)(F)F)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H20F3NS/c1-10(18-8-4-7-14(15,16)17)13-9-11-5-2-3-6-12(11)19-13/h9-10,18H,2-8H2,1H3
InChIKeySVAMJGBAQDGRCX-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.62
Rot. Bonds5

About 4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-1-amine

4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-1-amine (PubChem CID 81343644) has the molecular formula C14H20F3NS and a molecular weight of 291.38 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-1-amine
PubChem CID81343644
Molecular FormulaC14H20F3NS
Molecular Weight291.38 g/mol
Exact Mass291.13
IUPAC Name4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-1-amine
SMILESCC(NCCCC(F)(F)F)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H20F3NS/c1-10(18-8-4-7-14(15,16)17)13-9-11-5-2-3-6-12(11)19-13/h9-10,18H,2-8H2,1H3
InChIKeySVAMJGBAQDGRCX-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]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 4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-1-amine (CID 81343644) is 4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-1-amine is CC(NCCCC(F)(F)F)c1cc2c(s1)CCCC2.
What is the InChIKey of 4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-1-amine?
The InChIKey is SVAMJGBAQDGRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NS/c1-10(18-8-4-7-14(15,16)17)13-9-11-5-2-3-6-12(11)19-13/h9-10,18H,2-8H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-1-amine?
4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-1-amine has a molecular weight of 291.38 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-1-amine is sourced from PubChem (CID 81343644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).