2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate

C11H9F6NO2S — CID 65173849

IUPAC2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate
SMILESO=C(Nc1ccccc1SCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C11H9F6NO2S/c12-10(13,14)5-20-9(19)18-7-3-1-2-4-8(7)21-6-11(15,16)17/h1-4H,5-6H2,(H,18,19)
InChIKeyXNKGTBORCWROEO-UHFFFAOYSA-N
MW333.25 g/mol
LogP4.45
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate

2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate (PubChem CID 65173849) has the molecular formula C11H9F6NO2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate
PubChem CID65173849
Molecular FormulaC11H9F6NO2S
Molecular Weight333.25 g/mol
Exact Mass333.03
IUPAC Name2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate
SMILESO=C(Nc1ccccc1SCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C11H9F6NO2S/c12-10(13,14)5-20-9(19)18-7-3-1-2-4-8(7)21-6-11(15,16)17/h1-4H,5-6H2,(H,18,19)
InChIKeyXNKGTBORCWROEO-UHFFFAOYSA-N
XLogP4.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroethyl N-(2-methylsulfanylphenyl)carbamate
CID 65173338
2,2,2-trifluoroethyl N-(2-cyclopentylsulfanylphenyl)carbamate
CID 65173873
2-chloro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 43167988
(2S)-2-amino-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
CID 61179824
(2S)-2-amino-3,3-dimethyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
CID 61180010
2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61169225
4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid
CID 43579901
4-chloro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 16623224
4-hydroxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pentanamide
CID 79192003
2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]sulfamoyl]acetic acid
CID 43361756
2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide
CID 47033314
2-(4-bromophenoxy)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 16609515

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate (CID 65173849) is 2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate is O=C(Nc1ccccc1SCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate?
The InChIKey is XNKGTBORCWROEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6NO2S/c12-10(13,14)5-20-9(19)18-7-3-1-2-4-8(7)21-6-11(15,16)17/h1-4H,5-6H2,(H,18,19).
What are the key properties of 2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate?
2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate has a molecular weight of 333.25 g/mol, XLogP of 4.45, 4 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-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate is sourced from PubChem (CID 65173849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).