tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamate

C19H26F3NO2S — CID 67054713

IUPACtert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CSc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3NO2S/c1-18(2,3)25-17(24)23-15-9-7-13(8-10-15)12-26-16-6-4-5-14(11-16)19(20,21)22/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,23,24)
InChIKeyXBKRKTAUEMMBEX-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.88
Rot. Bonds4

About tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamate

tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamate (PubChem CID 67054713) has the molecular formula C19H26F3NO2S and a molecular weight of 389.48 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamate
PubChem CID67054713
Molecular FormulaC19H26F3NO2S
Molecular Weight389.48 g/mol
Exact Mass389.16
IUPAC Nametert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CSc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3NO2S/c1-18(2,3)25-17(24)23-15-9-7-13(8-10-15)12-26-16-6-4-5-14(11-16)19(20,21)22/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,23,24)
InChIKeyXBKRKTAUEMMBEX-UHFFFAOYSA-N
XLogP5.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl (2-(3,5-difluorophenyl)-2-(phenylthio)ethyl)carbamate
CID 171661718
tert-butyl N-[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]carbamate
CID 53982395
tert-butyl N-[1,1-difluoro-4-(4-methylphenyl)sulfonylbutan-2-yl]carbamate
CID 20477185
tert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfonylethyl]cyclohexyl]carbamate
CID 20729719
tert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfanylethyl]cyclohexyl]carbamate
CID 20729720
tert-butyl N-[(1S,3R)-3-[(4-fluorophenyl)sulfanylmethyl]cyclopentyl]carbamate
CID 21110000
N-Boc-2-(2,2,2-Trifluoroethylthio)benzylamine
CID 22464496
Tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate
CID 51051546
S-[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
CID 58075905
Tert-butyl 3-(1-{[3-(trifluoromethyl)phenyl]thio}ethyl)piperidine-1-carboxylate
CID 58348257
tert-butyl N-[(2S,3R)-1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
CID 58488273
tert-butyl N-[(2S)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate
CID 59125348

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamate (CID 67054713) is tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CSc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamate?
The InChIKey is XBKRKTAUEMMBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO2S/c1-18(2,3)25-17(24)23-15-9-7-13(8-10-15)12-26-16-6-4-5-14(11-16)19(20,21)22/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamate has a molecular weight of 389.48 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamate is sourced from PubChem (CID 67054713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).