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

C13H18F3NS — CID 104992897

IUPAC4,4,4-trifluoro-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
SMILESCNC(CCC(F)(F)F)c1cc2c(s1)CCCC2
InChIInChI=1S/C13H18F3NS/c1-17-10(6-7-13(14,15)16)12-8-9-4-2-3-5-11(9)18-12/h8,10,17H,2-7H2,1H3
InChIKeyIVIUKSLBGCSXBO-UHFFFAOYSA-N
MW277.35 g/mol
LogP4.23
Rot. Bonds4

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

4,4,4-trifluoro-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine (PubChem CID 104992897) has the molecular formula C13H18F3NS and a molecular weight of 277.35 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
PubChem CID104992897
Molecular FormulaC13H18F3NS
Molecular Weight277.35 g/mol
Exact Mass277.11
IUPAC Name4,4,4-trifluoro-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
SMILESCNC(CCC(F)(F)F)c1cc2c(s1)CCCC2
InChIInChI=1S/C13H18F3NS/c1-17-10(6-7-13(14,15)16)12-8-9-4-2-3-5-11(9)18-12/h8,10,17H,2-7H2,1H3
InChIKeyIVIUKSLBGCSXBO-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 ≤ 500277.35
LogP ≤ 54.23
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-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine (CID 104992897) is 4,4,4-trifluoro-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine is CNC(CCC(F)(F)F)c1cc2c(s1)CCCC2.
What is the InChIKey of 4,4,4-trifluoro-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine?
The InChIKey is IVIUKSLBGCSXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NS/c1-17-10(6-7-13(14,15)16)12-8-9-4-2-3-5-11(9)18-12/h8,10,17H,2-7H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine?
4,4,4-trifluoro-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine has a molecular weight of 277.35 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 4,4,4-trifluoro-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine is sourced from PubChem (CID 104992897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).