3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine

C13H18F3NS — CID 81344023

IUPAC3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine
SMILESCC(NCCC(F)(F)F)c1cc2c(s1)CCCC2
InChIInChI=1S/C13H18F3NS/c1-9(17-7-6-13(14,15)16)12-8-10-4-2-3-5-11(10)18-12/h8-9,17H,2-7H2,1H3
InChIKeyRIRQCRCUVQICTJ-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.23
Rot. Bonds4

About 3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine

3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine (PubChem CID 81344023) has the molecular formula C13H18F3NS and a molecular weight of 277.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine
PubChem CID81344023
Molecular FormulaC13H18F3NS
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Name3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine
SMILESCC(NCCC(F)(F)F)c1cc2c(s1)CCCC2
InChIInChI=1S/C13H18F3NS/c1-9(17-7-6-13(14,15)16)12-8-10-4-2-3-5-11(10)18-12/h8-9,17H,2-7H2,1H3
InChIKeyRIRQCRCUVQICTJ-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine with MolForge

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Related Compounds

N-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]propan-1-amine
CID 115780103
2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethanol
CID 81302192
1,1,1-trifluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-2-ol
CID 103778647
2,2-difluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-1-ol
CID 104860583
N-[1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]butan-1-amine
CID 115704845
N-(2-pyridin-4-ylethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 81343232
N-[3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propyl]methanesulfonamide
CID 103776584
3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine
CID 81302221
3-[2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol
CID 103781932
N-[2-(furan-2-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 81301407
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 105024304
N-[(3-methyl-2-pyridinyl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 81344827

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine (CID 81344023) is 3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine is CC(NCCC(F)(F)F)c1cc2c(s1)CCCC2.
What is the InChIKey of 3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is RIRQCRCUVQICTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NS/c1-9(17-7-6-13(14,15)16)12-8-10-4-2-3-5-11(10)18-12/h8-9,17H,2-7H2,1H3.
What are the key properties of 3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine?
3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 277.36 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 81344023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).