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

C15H22F3NS — CID 104992712

IUPAC4,4,4-trifluoro-N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
SMILESCCCNC(CCC(F)(F)F)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H22F3NS/c1-2-9-19-12(7-8-15(16,17)18)14-10-11-5-3-4-6-13(11)20-14/h10,12,19H,2-9H2,1H3
InChIKeyRKVNHFCUDXNAQK-UHFFFAOYSA-N
MW305.41 g/mol
LogP5.01
Rot. Bonds6

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

4,4,4-trifluoro-N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine (PubChem CID 104992712) has the molecular formula C15H22F3NS and a molecular weight of 305.41 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
PubChem CID104992712
Molecular FormulaC15H22F3NS
Molecular Weight305.41 g/mol
Exact Mass305.14
IUPAC Name4,4,4-trifluoro-N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
SMILESCCCNC(CCC(F)(F)F)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H22F3NS/c1-2-9-19-12(7-8-15(16,17)18)14-10-11-5-3-4-6-13(11)20-14/h10,12,19H,2-9H2,1H3
InChIKeyRKVNHFCUDXNAQK-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.41
LogP ≤ 55.01
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-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine (CID 104992712) is 4,4,4-trifluoro-N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine is CCCNC(CCC(F)(F)F)c1cc2c(s1)CCCC2.
What is the InChIKey of 4,4,4-trifluoro-N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine?
The InChIKey is RKVNHFCUDXNAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NS/c1-2-9-19-12(7-8-15(16,17)18)14-10-11-5-3-4-6-13(11)20-14/h10,12,19H,2-9H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine?
4,4,4-trifluoro-N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine has a molecular weight of 305.41 g/mol, XLogP of 5.01, 6 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-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine is sourced from PubChem (CID 104992712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).