3-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine

C12H12F3NO2S — CID 117121926

IUPAC3-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine
SMILESNCCCC1=CS(=O)(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)9-3-4-10-8(2-1-5-16)7-19(17,18)11(10)6-9/h3-4,6-7H,1-2,5,16H2
InChIKeyOSVPCYZPVYYJPO-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.57
Rot. Bonds3

About 3-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine

3-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine (PubChem CID 117121926) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is 3-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine
PubChem CID117121926
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name3-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine
SMILESNCCCC1=CS(=O)(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)9-3-4-10-8(2-1-5-16)7-19(17,18)11(10)6-9/h3-4,6-7H,1-2,5,16H2
InChIKeyOSVPCYZPVYYJPO-UHFFFAOYSA-N
XLogP2.57
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine
CID 117120778
O-[[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]methyl]hydroxylamine
CID 117196106
1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-amine
CID 99973097
1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanol
CID 117121914
1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone
CID 117121928
2-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-ol
CID 117121915
3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-1-amine
CID 53434374
2-(3-aminopropyl)-4-(trifluoromethyl)phenol
CID 82262792
3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-amine
CID 66832871
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171210222
3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine
CID 117200589
1-amino-1-oxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one
CID 155432053

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine?
The IUPAC name of 3-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine (CID 117121926) is 3-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine.
What is the SMILES notation for 3-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine?
The canonical SMILES for 3-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine is NCCCC1=CS(=O)(=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine?
The InChIKey is OSVPCYZPVYYJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c13-12(14,15)9-3-4-10-8(2-1-5-16)7-19(17,18)11(10)6-9/h3-4,6-7H,1-2,5,16H2.
What are the key properties of 3-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine?
3-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine has a molecular weight of 291.29 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine is sourced from PubChem (CID 117121926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).