1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine

C11H10F3NO2S — CID 117194661

IUPAC1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine
SMILESCNCC1=CS(=O)(=O)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C11H10F3NO2S/c1-15-5-7-6-18(16,17)9-4-2-3-8(10(7)9)11(12,13)14/h2-4,6,15H,5H2,1H3
InChIKeyWJWIKIOXVPDYSA-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.05
Rot. Bonds2

About 1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine

1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine (PubChem CID 117194661) has the molecular formula C11H10F3NO2S and a molecular weight of 277.27 g/mol. Its IUPAC name is 1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine
PubChem CID117194661
Molecular FormulaC11H10F3NO2S
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC Name1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine
SMILESCNCC1=CS(=O)(=O)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C11H10F3NO2S/c1-15-5-7-6-18(16,17)9-4-2-3-8(10(7)9)11(12,13)14/h2-4,6,15H,5H2,1H3
InChIKeyWJWIKIOXVPDYSA-UHFFFAOYSA-N
XLogP2.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.05
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
2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine
CID 117119361
N-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]methanamine
CID 155749063
N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 14509279
1-[2-chloro-6-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 82678213
3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117194969
2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117119387
2-(methylaminomethyl)-3-(trifluoromethyl)benzamide
CID 144717479
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
2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
CID 166929005
N-methyl-1-[4-[2-(trifluoromethyl)phenyl]phenyl]methanamine
CID 58609638

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine (CID 117194661) is 1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine is CNCC1=CS(=O)(=O)c2cccc(C(F)(F)F)c21.
What is the InChIKey of 1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine?
The InChIKey is WJWIKIOXVPDYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2S/c1-15-5-7-6-18(16,17)9-4-2-3-8(10(7)9)11(12,13)14/h2-4,6,15H,5H2,1H3.
What are the key properties of 1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine?
1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine has a molecular weight of 277.27 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine is sourced from PubChem (CID 117194661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).