[(1R,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate

C13H19F6NO2 — CID 693906

IUPAC[(1R,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
SMILESCCC(NC(=O)O[C@@H]1CCCC[C@@H]1C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H19F6NO2/c1-3-11(12(14,15)16,13(17,18)19)20-10(21)22-9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3,(H,20,21)/t8-,9+/m0/s1
InChIKeyYAYJXPWJMARMIR-DTWKUNHWSA-N
MW335.29 g/mol
LogP4.56
Rot. Bonds3

About [(1R,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate

[(1R,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate (PubChem CID 693906) has the molecular formula C13H19F6NO2 and a molecular weight of 335.29 g/mol. Its IUPAC name is [(1R,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
PubChem CID693906
Molecular FormulaC13H19F6NO2
Molecular Weight335.29 g/mol
Exact Mass335.13
IUPAC Name[(1R,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
SMILESCCC(NC(=O)O[C@@H]1CCCC[C@@H]1C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H19F6NO2/c1-3-11(12(14,15)16,13(17,18)19)20-10(21)22-9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3,(H,20,21)/t8-,9+/m0/s1
InChIKeyYAYJXPWJMARMIR-DTWKUNHWSA-N
XLogP4.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methylcyclohexyl [1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
CID 3983297
(2-methylcyclohexyl) N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
CID 2841212
3,4-Dimethylcyclohexyl 2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethylcarbamate
CID 3614402
tert-butyl N-[(1R,2S)-3,3-difluoro-2-methoxy-1-methylcyclohexyl]carbamate
CID 69284525
(4,4-difluorocyclohexyl)methyl N-tert-butylcarbamate
CID 91439745
(3,3-difluoro-6-bicyclo[3.1.0]hexanyl) N-tert-butylcarbamate
CID 141691918
[(1S,2R)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
CID 693903
[(1R,2R)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
CID 693904
[(1S,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
CID 693905
[(1S,2S)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
CID 6936704
[(1S,2R)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
CID 6936706
[(1R,2S)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
CID 6936707

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The IUPAC name of [(1R,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate (CID 693906) is [(1R,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate.
What is the SMILES notation for [(1R,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The canonical SMILES for [(1R,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate is CCC(NC(=O)O[C@@H]1CCCC[C@@H]1C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(1R,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The InChIKey is YAYJXPWJMARMIR-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H19F6NO2/c1-3-11(12(14,15)16,13(17,18)19)20-10(21)22-9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3,(H,20,21)/t8-,9+/m0/s1.
What are the key properties of [(1R,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
[(1R,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate has a molecular weight of 335.29 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate is sourced from PubChem (CID 693906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).