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

C14H20F3NS — CID 104860352

IUPAC4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-2-amine
SMILESCC(CC(F)(F)F)NC(C)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H20F3NS/c1-9(8-14(15,16)17)18-10(2)13-7-11-5-3-4-6-12(11)19-13/h7,9-10,18H,3-6,8H2,1-2H3
InChIKeyCHQSJVVSLBLSAC-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.62
Rot. Bonds4

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

4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-2-amine (PubChem CID 104860352) 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-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-2-amine
PubChem CID104860352
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-2-amine
SMILESCC(CC(F)(F)F)NC(C)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H20F3NS/c1-9(8-14(15,16)17)18-10(2)13-7-11-5-3-4-6-12(11)19-13/h7,9-10,18H,3-6,8H2,1-2H3
InChIKeyCHQSJVVSLBLSAC-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

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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-2-amine?
The IUPAC name of 4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-2-amine (CID 104860352) is 4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-2-amine is CC(CC(F)(F)F)NC(C)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-2-amine?
The InChIKey is CHQSJVVSLBLSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NS/c1-9(8-14(15,16)17)18-10(2)13-7-11-5-3-4-6-12(11)19-13/h7,9-10,18H,3-6,8H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-2-amine?
4,4,4-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]butan-2-amine has a molecular weight of 291.38 g/mol, XLogP of 4.62, 4 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-2-amine is sourced from PubChem (CID 104860352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).