1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine

C12H14F3NS — CID 116961411

IUPAC1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine
SMILESCNC(c1ccc2c(c1)CCCS2)C(F)(F)F
InChIInChI=1S/C12H14F3NS/c1-16-11(12(13,14)15)9-4-5-10-8(7-9)3-2-6-17-10/h4-5,7,11,16H,2-3,6H2,1H3
InChIKeyRUESWHOXCFDFBP-UHFFFAOYSA-N
MW261.31 g/mol
LogP3.55
Rot. Bonds2

About 1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine

1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine (PubChem CID 116961411) has the molecular formula C12H14F3NS and a molecular weight of 261.31 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine
PubChem CID116961411
Molecular FormulaC12H14F3NS
Molecular Weight261.31 g/mol
Exact Mass261.08
IUPAC Name1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine
SMILESCNC(c1ccc2c(c1)CCCS2)C(F)(F)F
InChIInChI=1S/C12H14F3NS/c1-16-11(12(13,14)15)9-4-5-10-8(7-9)3-2-6-17-10/h4-5,7,11,16H,2-3,6H2,1H3
InChIKeyRUESWHOXCFDFBP-UHFFFAOYSA-N
XLogP3.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-2H-thiochromen-6-yl)-N,2-dimethylpropane-1,3-diamine
CID 116948767
methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate
CID 116857043
1-(3,4-dihydro-2H-thiochromen-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine
CID 116951094
N'-cyclopropyl-1-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylethane-1,2-diamine
CID 116950660
2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol
CID 116964166
3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine
CID 168764108
3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid
CID 116937979
1-(2,3-dihydro-1H-inden-5-yl)-2,2,3,3-tetrafluoro-N-methylpropan-1-amine
CID 79659812
methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate
CID 116964438
2-amino-2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116849848
3-(2,3-dihydro-1-benzothiophen-5-yl)-3,4,4,4-tetrafluoro-N-methylbutan-2-amine
CID 168763853
1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine
CID 116934230

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine?
The IUPAC name of 1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine (CID 116961411) is 1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine is CNC(c1ccc2c(c1)CCCS2)C(F)(F)F.
What is the InChIKey of 1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine?
The InChIKey is RUESWHOXCFDFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NS/c1-16-11(12(13,14)15)9-4-5-10-8(7-9)3-2-6-17-10/h4-5,7,11,16H,2-3,6H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine?
1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine has a molecular weight of 261.31 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine is sourced from PubChem (CID 116961411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).