2,2,2-trifluoroethyl N-[2-(4-propan-2-ylphenyl)sulfanylethyl]carbamate

C14H18F3NO2S — CID 56529708

IUPAC2,2,2-trifluoroethyl N-[2-(4-propan-2-ylphenyl)sulfanylethyl]carbamate
SMILESCC(C)c1ccc(SCCNC(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO2S/c1-10(2)11-3-5-12(6-4-11)21-8-7-18-13(19)20-9-14(15,16)17/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyXURVQXLBSZVWTC-UHFFFAOYSA-N
MW321.36 g/mol
LogP4.19
Rot. Bonds6

About 2,2,2-trifluoroethyl N-[2-(4-propan-2-ylphenyl)sulfanylethyl]carbamate

2,2,2-trifluoroethyl N-[2-(4-propan-2-ylphenyl)sulfanylethyl]carbamate (PubChem CID 56529708) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-(4-propan-2-ylphenyl)sulfanylethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-(4-propan-2-ylphenyl)sulfanylethyl]carbamate
PubChem CID56529708
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name2,2,2-trifluoroethyl N-[2-(4-propan-2-ylphenyl)sulfanylethyl]carbamate
SMILESCC(C)c1ccc(SCCNC(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO2S/c1-10(2)11-3-5-12(6-4-11)21-8-7-18-13(19)20-9-14(15,16)17/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyXURVQXLBSZVWTC-UHFFFAOYSA-N
XLogP4.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 61382490
2,2,2-trifluoroethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-oxopropyl]carbamate
CID 95278651
2,2,2-trifluoroethyl N-[1-(4-chlorophenyl)ethyl]carbamate
CID 65173896
2,2,2-trifluoroethyl N-(3-propan-2-yloxypropyl)carbamate
CID 60705940
ethyl N-[2-(4-methoxyphenyl)sulfanylethyl]carbamate
CID 170992735
2,2,2-trifluoroethyl N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]carbamate
CID 56528909
2,2,2-trifluoroethyl N-(4-methylpentyl)carbamate
CID 23060469
2-amino-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 119272218
2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate
CID 95287422
2,2,2-trifluoroethyl N-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate
CID 56583294
2,2,2-trifluoroethyl N-(2-methoxypropyl)carbamate
CID 102701054
2,2,2-trifluoroethyl N-(2-ethoxyethyl)carbamate
CID 61068488

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-(4-propan-2-ylphenyl)sulfanylethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-(4-propan-2-ylphenyl)sulfanylethyl]carbamate (CID 56529708) is 2,2,2-trifluoroethyl N-[2-(4-propan-2-ylphenyl)sulfanylethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-(4-propan-2-ylphenyl)sulfanylethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-(4-propan-2-ylphenyl)sulfanylethyl]carbamate is CC(C)c1ccc(SCCNC(=O)OCC(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-(4-propan-2-ylphenyl)sulfanylethyl]carbamate?
The InChIKey is XURVQXLBSZVWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-10(2)11-3-5-12(6-4-11)21-8-7-18-13(19)20-9-14(15,16)17/h3-6,10H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 2,2,2-trifluoroethyl N-[2-(4-propan-2-ylphenyl)sulfanylethyl]carbamate?
2,2,2-trifluoroethyl N-[2-(4-propan-2-ylphenyl)sulfanylethyl]carbamate has a molecular weight of 321.36 g/mol, XLogP of 4.19, 6 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-(4-propan-2-ylphenyl)sulfanylethyl]carbamate is sourced from PubChem (CID 56529708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).