tert-butyl N-[(1R,2S)-2-(difluoromethyl)cyclohexyl]carbamate

C12H21F2NO2 — CID 96581710

IUPACtert-butyl N-[(1R,2S)-2-(difluoromethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1C(F)F
InChIInChI=1S/C12H21F2NO2/c1-12(2,3)17-11(16)15-9-7-5-4-6-8(9)10(13)14/h8-10H,4-7H2,1-3H3,(H,15,16)/t8-,9+/m0/s1
InChIKeyMFKJCCWVDZBLLT-DTWKUNHWSA-N
MW249.30 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl N-[(1R,2S)-2-(difluoromethyl)cyclohexyl]carbamate

tert-butyl N-[(1R,2S)-2-(difluoromethyl)cyclohexyl]carbamate (PubChem CID 96581710) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-(difluoromethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-(difluoromethyl)cyclohexyl]carbamate
PubChem CID96581710
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Nametert-butyl N-[(1R,2S)-2-(difluoromethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1C(F)F
InChIInChI=1S/C12H21F2NO2/c1-12(2,3)17-11(16)15-9-7-5-4-6-8(9)10(13)14/h8-10H,4-7H2,1-3H3,(H,15,16)/t8-,9+/m0/s1
InChIKeyMFKJCCWVDZBLLT-DTWKUNHWSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Trans-4-(Boc-amino)-cyclohexanemethanamine hydrochloride
CID 2756044
tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate
CID 2756045
tert-butyl N-((4-(aminomethyl)cyclohexyl)methyl)carbamate
CID 2756046
1,1-Dimethylethyl N-((4-aminocyclohexyl)methyl)carbamate
CID 21882540
tert-butyl N-[3-(aminomethyl)cyclohexyl]carbamate
CID 22713997
tert-butyl N-(2-amino-1-cyclohexylethyl)carbamate
CID 45790784
tert-butyl N-(2-amino-2-cyclohexylethyl)carbamate
CID 54592782
rac-tert-butyl N-{[(1r,4r)-4-(methylamino)cyclohexyl]methyl}carbamate
CID 58962901
tert-butyl N-(1-amino-3-cyclohexylpropan-2-yl)carbamate
CID 67190932
tert-Butyl ((1R,2S)-2-(aminomethyl)cyclohexyl)carbamate
CID 68007523
tert-butyl N-[(3-aminocyclohexyl)methyl]carbamate
CID 69202622
tert-butyl N-(1-amino-1-cyclohexylpropan-2-yl)carbamate
CID 69263381

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-(difluoromethyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-(difluoromethyl)cyclohexyl]carbamate (CID 96581710) is tert-butyl N-[(1R,2S)-2-(difluoromethyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-(difluoromethyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-(difluoromethyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1C(F)F.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-(difluoromethyl)cyclohexyl]carbamate?
The InChIKey is MFKJCCWVDZBLLT-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H21F2NO2/c1-12(2,3)17-11(16)15-9-7-5-4-6-8(9)10(13)14/h8-10H,4-7H2,1-3H3,(H,15,16)/t8-,9+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-(difluoromethyl)cyclohexyl]carbamate?
tert-butyl N-[(1R,2S)-2-(difluoromethyl)cyclohexyl]carbamate has a molecular weight of 249.30 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-(difluoromethyl)cyclohexyl]carbamate is sourced from PubChem (CID 96581710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).