2,2,2-trifluoroethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate

C12H11F4NO2S — CID 47447339

IUPAC2,2,2-trifluoroethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
SMILESO=C(NC1CCSc2ccc(F)cc21)OCC(F)(F)F
InChIInChI=1S/C12H11F4NO2S/c13-7-1-2-10-8(5-7)9(3-4-20-10)17-11(18)19-6-12(14,15)16/h1-2,5,9H,3-4,6H2,(H,17,18)
InChIKeyHDQHVJWJWQMYPH-UHFFFAOYSA-N
MW309.28 g/mol
LogP3.65
Rot. Bonds2

About 2,2,2-trifluoroethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate

2,2,2-trifluoroethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate (PubChem CID 47447339) has the molecular formula C12H11F4NO2S and a molecular weight of 309.28 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
PubChem CID47447339
Molecular FormulaC12H11F4NO2S
Molecular Weight309.28 g/mol
Exact Mass309.04
IUPAC Name2,2,2-trifluoroethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
SMILESO=C(NC1CCSc2ccc(F)cc21)OCC(F)(F)F
InChIInChI=1S/C12H11F4NO2S/c13-7-1-2-10-8(5-7)9(3-4-20-10)17-11(18)19-6-12(14,15)16/h1-2,5,9H,3-4,6H2,(H,17,18)
InChIKeyHDQHVJWJWQMYPH-UHFFFAOYSA-N
XLogP3.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoroethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-Dihydro-2h-thiochromen-4-yl)-3-(2-fluoroethyl)urea
CID 274897
Carbamic acid, 9H-thioxanthen-9-yl-, 2,2,2-trifluoroethyl ester
CID 165351632
N-Boc-2-(2,2,2-Trifluoroethylthio)benzylamine
CID 22464496
2-(3,4-difluorophenyl)sulfanyl-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 18198271
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide
CID 24643568
2-(3,4-difluorophenyl)sulfanyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 40042348
2-(3,4-difluorophenyl)sulfanyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 40042350
2-(cyanomethylsulfanyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 40056075
2-(cyanomethylsulfanyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 40056077
2-(cyanomethylsulfanyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 43071795
methyl 3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanoate
CID 43232915
Methyl 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate
CID 43617818

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate (CID 47447339) is 2,2,2-trifluoroethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate is O=C(NC1CCSc2ccc(F)cc21)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate?
The InChIKey is HDQHVJWJWQMYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO2S/c13-7-1-2-10-8(5-7)9(3-4-20-10)17-11(18)19-6-12(14,15)16/h1-2,5,9H,3-4,6H2,(H,17,18).
What are the key properties of 2,2,2-trifluoroethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate?
2,2,2-trifluoroethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate has a molecular weight of 309.28 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate is sourced from PubChem (CID 47447339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).