2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine

C12H12F3NO2S — CID 117119361

IUPAC2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine
SMILESCC(CN)C1=CS(=O)(=O)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C12H12F3NO2S/c1-7(5-16)8-6-19(17,18)10-4-2-3-9(11(8)10)12(13,14)15/h2-4,6-7H,5,16H2,1H3
InChIKeyYDCOCEHBALTFPK-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.43
Rot. Bonds2

About 2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine

2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine (PubChem CID 117119361) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine.

Molecular Properties

Compound Name2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine
PubChem CID117119361
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine
SMILESCC(CN)C1=CS(=O)(=O)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C12H12F3NO2S/c1-7(5-16)8-6-19(17,18)10-4-2-3-9(11(8)10)12(13,14)15/h2-4,6-7H,5,16H2,1H3
InChIKeyYDCOCEHBALTFPK-UHFFFAOYSA-N
XLogP2.43
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]methanamine
CID 117119357
1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine
CID 117194661
3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid
CID 117119465
2-[2-chloro-6-(trifluoromethyl)phenyl]propan-1-amine
CID 117347970
2-[2-bromo-6-(trifluoromethyl)phenyl]propan-1-amine
CID 117452946
1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117119383
2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
CID 166929005
2-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 69266892
2-butan-2-yl-1,3-bis(trifluoromethyl)benzene
CID 20823616
2-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-3-yl]acetic acid
CID 117197272
4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
CID 117170717
4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
CID 117184468

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine?
The IUPAC name of 2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine (CID 117119361) is 2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine.
What is the SMILES notation for 2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine?
The canonical SMILES for 2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine is CC(CN)C1=CS(=O)(=O)c2cccc(C(F)(F)F)c21.
What is the InChIKey of 2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine?
The InChIKey is YDCOCEHBALTFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c1-7(5-16)8-6-19(17,18)10-4-2-3-9(11(8)10)12(13,14)15/h2-4,6-7H,5,16H2,1H3.
What are the key properties of 2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine?
2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine has a molecular weight of 291.29 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine is sourced from PubChem (CID 117119361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).