(2-methylcyclohexyl) N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate

C12H17F6NO2 — CID 2841212

IUPAC(2-methylcyclohexyl) N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
SMILESCC1CCCCC1OC(=O)NC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6NO2/c1-7-5-3-4-6-8(7)21-9(20)19-10(2,11(13,14)15)12(16,17)18/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyJQKNIVJILBHMFB-UHFFFAOYSA-N
MW321.26 g/mol
LogP4.17
Rot. Bonds2

About (2-methylcyclohexyl) N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate

(2-methylcyclohexyl) N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate (PubChem CID 2841212) has the molecular formula C12H17F6NO2 and a molecular weight of 321.26 g/mol. Its IUPAC name is (2-methylcyclohexyl) N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound Name(2-methylcyclohexyl) N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
PubChem CID2841212
Molecular FormulaC12H17F6NO2
Molecular Weight321.26 g/mol
Exact Mass321.12
IUPAC Name(2-methylcyclohexyl) N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
SMILESCC1CCCCC1OC(=O)NC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6NO2/c1-7-5-3-4-6-8(7)21-9(20)19-10(2,11(13,14)15)12(16,17)18/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyJQKNIVJILBHMFB-UHFFFAOYSA-N
XLogP4.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.17
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-hexafluoropropan-2-YL)carbamate
CID 2841156
3,4-Dimethylcyclohexyl 2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethylcarbamate
CID 3614402
(4,4-difluorocyclohexyl)methyl N-tert-butylcarbamate
CID 91439745
(3,3-difluoro-6-bicyclo[3.1.0]hexanyl) N-tert-butylcarbamate
CID 141691918
(4,4-difluorocyclohexyl) N-tert-butylcarbamate
CID 174889069
[(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
[(1R,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
CID 693906
[(1R,2S)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 750112
[(1R,2R)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 750114

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl) N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate?
The IUPAC name of (2-methylcyclohexyl) N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate (CID 2841212) is (2-methylcyclohexyl) N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for (2-methylcyclohexyl) N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate?
The canonical SMILES for (2-methylcyclohexyl) N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate is CC1CCCCC1OC(=O)NC(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2-methylcyclohexyl) N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate?
The InChIKey is JQKNIVJILBHMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F6NO2/c1-7-5-3-4-6-8(7)21-9(20)19-10(2,11(13,14)15)12(16,17)18/h7-8H,3-6H2,1-2H3,(H,19,20).
What are the key properties of (2-methylcyclohexyl) N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate?
(2-methylcyclohexyl) N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate has a molecular weight of 321.26 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexyl) N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 2841212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).