3-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine

C12H12F3NS — CID 117196527

IUPAC3-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine
SMILESNCCCc1cc2cccc(C(F)(F)F)c2s1
InChIInChI=1S/C12H12F3NS/c13-12(14,15)10-5-1-3-8-7-9(4-2-6-16)17-11(8)10/h1,3,5,7H,2,4,6,16H2
InChIKeyXYJYVPCUIAEOAK-UHFFFAOYSA-N
MW259.30 g/mol
LogP3.81
Rot. Bonds3

About 3-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine

3-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine (PubChem CID 117196527) has the molecular formula C12H12F3NS and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine
PubChem CID117196527
Molecular FormulaC12H12F3NS
Molecular Weight259.30 g/mol
Exact Mass259.06
IUPAC Name3-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine
SMILESNCCCc1cc2cccc(C(F)(F)F)c2s1
InChIInChI=1S/C12H12F3NS/c13-12(14,15)10-5-1-3-8-7-9(4-2-6-16)17-11(8)10/h1,3,5,7H,2,4,6,16H2
InChIKeyXYJYVPCUIAEOAK-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-one
CID 117196513
7-(trifluoromethyl)-1-benzothiophene-2-tellurol
CID 162611841
1-[[7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazine
CID 117196518
3-[1-methyl-7-(trifluoromethyl)indol-2-yl]propan-1-amine
CID 83919994
[2-(2-aminoethyl)-1-benzothiophen-7-yl]boronic acid
CID 90364942
ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 51063894
2-(3-aminopropyl)-3-(trifluoromethyl)phenol
CID 117311849
3-(4-fluoro-1-benzothiophen-2-yl)propan-1-amine
CID 117120043
3-(5-methyl-1-benzothiophen-2-yl)propan-1-amine
CID 82610165
3-(5-bromo-1-benzothiophen-2-yl)propan-1-amine
CID 82625601
2-hydroxy-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid
CID 115072390
2-(aminomethyl)-1-benzothiophen-7-amine
CID 84767706

Frequently Asked Questions

What is the IUPAC name of 3-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine?
The IUPAC name of 3-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine (CID 117196527) is 3-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine.
What is the SMILES notation for 3-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine?
The canonical SMILES for 3-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine is NCCCc1cc2cccc(C(F)(F)F)c2s1.
What is the InChIKey of 3-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine?
The InChIKey is XYJYVPCUIAEOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NS/c13-12(14,15)10-5-1-3-8-7-9(4-2-6-16)17-11(8)10/h1,3,5,7H,2,4,6,16H2.
What are the key properties of 3-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine?
3-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine has a molecular weight of 259.30 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine is sourced from PubChem (CID 117196527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).