(1S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-amine

C12H12F3NS — CID 171224591

IUPAC(1S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-amine
SMILESN[C@@H](CCC(F)(F)F)c1csc2ccccc12
InChIInChI=1S/C12H12F3NS/c13-12(14,15)6-5-10(16)9-7-17-11-4-2-1-3-8(9)11/h1-4,7,10H,5-6,16H2/t10-/m0/s1
InChIKeyJKUSLVZBQFPAHA-JTQLQIEISA-N
MW259.30 g/mol
LogP4.24
Rot. Bonds3

About (1S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-amine

(1S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-amine (PubChem CID 171224591) has the molecular formula C12H12F3NS and a molecular weight of 259.30 g/mol. Its IUPAC name is (1S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name(1S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-amine
PubChem CID171224591
Molecular FormulaC12H12F3NS
Molecular Weight259.30 g/mol
Exact Mass259.06
IUPAC Name(1S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-amine
SMILESN[C@@H](CCC(F)(F)F)c1csc2ccccc12
InChIInChI=1S/C12H12F3NS/c13-12(14,15)6-5-10(16)9-7-17-11-4-2-1-3-8(9)11/h1-4,7,10H,5-6,16H2/t10-/m0/s1
InChIKeyJKUSLVZBQFPAHA-JTQLQIEISA-N
XLogP4.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(1-benzothiophen-3-yl)-4-methylpentan-1-amine
CID 29081655
(2R)-2-amino-2-(1-benzothiophen-3-yl)ethanol
CID 94550401
(1S)-1-(1-benzothiophen-3-yl)pent-4-en-1-amine;hydrochloride
CID 171224605
5-amino-5-(1-benzothiophen-3-yl)pentan-2-one
CID 116940781
1-(1-benzothiophen-3-yl)but-3-en-1-amine
CID 112693252
1-(1-benzothiophen-3-yl)-2-(4-fluorophenyl)ethanamine
CID 43150893
1-(1-benzothiophen-3-yl)-3,4,4-trimethylpentan-1-amine
CID 63833767
(3R)-3-amino-3-(1-benzothiophen-3-yl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171241342
1-benzothiophen-3-yl-[4-(trifluoromethyl)phenyl]methanamine
CID 43150849
(1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride
CID 171205013
1-benzothiophen-3-yl(chloro)methanamine
CID 116947843
(1R)-1-(1-benzothiophen-3-yl)-2,2,2-trifluoroethanol
CID 71757522

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of (1S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-amine (CID 171224591) is (1S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for (1S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for (1S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-amine is N[C@@H](CCC(F)(F)F)c1csc2ccccc12.
What is the InChIKey of (1S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is JKUSLVZBQFPAHA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12F3NS/c13-12(14,15)6-5-10(16)9-7-17-11-4-2-1-3-8(9)11/h1-4,7,10H,5-6,16H2/t10-/m0/s1.
What are the key properties of (1S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-amine?
(1S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 259.30 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 171224591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).