1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine

C13H16F3NS — CID 105156258

IUPAC1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
SMILESCNC(CCC(F)(F)F)C1CSc2ccccc21
InChIInChI=1S/C13H16F3NS/c1-17-11(6-7-13(14,15)16)10-8-18-12-5-3-2-4-9(10)12/h2-5,10-11,17H,6-8H2,1H3
InChIKeyACFFCWOGBIVISG-UHFFFAOYSA-N
MW275.34 g/mol
LogP3.81
Rot. Bonds4

About 1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine

1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine (PubChem CID 105156258) has the molecular formula C13H16F3NS and a molecular weight of 275.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
PubChem CID105156258
Molecular FormulaC13H16F3NS
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
SMILESCNC(CCC(F)(F)F)C1CSc2ccccc21
InChIInChI=1S/C13H16F3NS/c1-17-11(6-7-13(14,15)16)10-8-18-12-5-3-2-4-9(10)12/h2-5,10-11,17H,6-8H2,1H3
InChIKeyACFFCWOGBIVISG-UHFFFAOYSA-N
XLogP3.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 114984074
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylhex-5-en-1-amine
CID 105152995
[1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4-dimethylpentyl]hydrazine
CID 105300003
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine
CID 105163853
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
CID 105162705
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 105156538
2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
CID 105136455
1-cyclohexyl-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylmethanamine
CID 105079433
1-cycloheptyl-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylmethanamine
CID 105176241
3-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylpropan-1-amine
CID 105157909
1-(2,3-dihydro-1-benzothiophen-3-yl)-2-(5-ethyl-2-pyridinyl)-N-methylethanamine
CID 105168842
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine
CID 105125987

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine (CID 105156258) is 1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine is CNC(CCC(F)(F)F)C1CSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The InChIKey is ACFFCWOGBIVISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NS/c1-17-11(6-7-13(14,15)16)10-8-18-12-5-3-2-4-9(10)12/h2-5,10-11,17H,6-8H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine has a molecular weight of 275.34 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine is sourced from PubChem (CID 105156258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).