2,2,2-trifluoroethyl N-[2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)ethyl]carbamate

C15H18F3NO2S — CID 56583651

IUPAC2,2,2-trifluoroethyl N-[2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)ethyl]carbamate
SMILESO=C(NCCSC1CCCc2ccccc21)OCC(F)(F)F
InChIInChI=1S/C15H18F3NO2S/c16-15(17,18)10-21-14(20)19-8-9-22-13-7-3-5-11-4-1-2-6-12(11)13/h1-2,4,6,13H,3,5,7-10H2,(H,19,20)
InChIKeyQDOUTYIOLLZVSO-UHFFFAOYSA-N
MW333.38 g/mol
LogP4.09
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)ethyl]carbamate

2,2,2-trifluoroethyl N-[2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)ethyl]carbamate (PubChem CID 56583651) has the molecular formula C15H18F3NO2S and a molecular weight of 333.38 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)ethyl]carbamate
PubChem CID56583651
Molecular FormulaC15H18F3NO2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name2,2,2-trifluoroethyl N-[2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)ethyl]carbamate
SMILESO=C(NCCSC1CCCc2ccccc21)OCC(F)(F)F
InChIInChI=1S/C15H18F3NO2S/c16-15(17,18)10-21-14(20)19-8-9-22-13-7-3-5-11-4-1-2-6-12(11)13/h1-2,4,6,13H,3,5,7-10H2,(H,19,20)
InChIKeyQDOUTYIOLLZVSO-UHFFFAOYSA-N
XLogP4.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 54.09
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

N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]acetamide
CID 124880739
[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] N-butylcarbamate
CID 102439446
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(2-fluorophenyl)acetate
CID 2544531
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(2-fluorophenyl)acetate
CID 2544534
2,2,2-trifluoroethyl N-(2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate
CID 61067994
N-(pyridin-2-ylmethyl)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]acetamide
CID 95327311
ethyl 2,2-difluoro-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetate
CID 71078532
2,2,2-trifluoroethyl N-[3-(N-methylanilino)propyl]carbamate
CID 65173936
(5-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl) carbamate
CID 134096597
2,2,2-trifluoroethyl N-[2-(N-methylanilino)ethyl]carbamate
CID 65173791
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-naphthalen-1-ylacetate
CID 2625137
N-(oxan-4-yl)-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylsulfanyl)acetamide
CID 71981072

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)ethyl]carbamate (CID 56583651) is 2,2,2-trifluoroethyl N-[2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)ethyl]carbamate is O=C(NCCSC1CCCc2ccccc21)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)ethyl]carbamate?
The InChIKey is QDOUTYIOLLZVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2S/c16-15(17,18)10-21-14(20)19-8-9-22-13-7-3-5-11-4-1-2-6-12(11)13/h1-2,4,6,13H,3,5,7-10H2,(H,19,20).
What are the key properties of 2,2,2-trifluoroethyl N-[2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)ethyl]carbamate?
2,2,2-trifluoroethyl N-[2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)ethyl]carbamate has a molecular weight of 333.38 g/mol, XLogP of 4.09, 5 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-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)ethyl]carbamate is sourced from PubChem (CID 56583651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).