tert-butyl N-(3,3-difluoro-2-methylcyclohexyl)carbamate

C12H21F2NO2 — CID 90998232

IUPACtert-butyl N-(3,3-difluoro-2-methylcyclohexyl)carbamate
SMILESCC1C(NC(=O)OC(C)(C)C)CCCC1(F)F
InChIInChI=1S/C12H21F2NO2/c1-8-9(6-5-7-12(8,13)14)15-10(16)17-11(2,3)4/h8-9H,5-7H2,1-4H3,(H,15,16)
InChIKeyGFNKRLNBNZCMPC-UHFFFAOYSA-N
MW249.30 g/mol
LogP3.34
Rot. Bonds1

About tert-butyl N-(3,3-difluoro-2-methylcyclohexyl)carbamate

tert-butyl N-(3,3-difluoro-2-methylcyclohexyl)carbamate (PubChem CID 90998232) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is tert-butyl N-(3,3-difluoro-2-methylcyclohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,3-difluoro-2-methylcyclohexyl)carbamate
PubChem CID90998232
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Nametert-butyl N-(3,3-difluoro-2-methylcyclohexyl)carbamate
SMILESCC1C(NC(=O)OC(C)(C)C)CCCC1(F)F
InChIInChI=1S/C12H21F2NO2/c1-8-9(6-5-7-12(8,13)14)15-10(16)17-11(2,3)4/h8-9H,5-7H2,1-4H3,(H,15,16)
InChIKeyGFNKRLNBNZCMPC-UHFFFAOYSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,3-difluoro-2-methylcyclohexyl)carbamate?
The IUPAC name of tert-butyl N-(3,3-difluoro-2-methylcyclohexyl)carbamate (CID 90998232) is tert-butyl N-(3,3-difluoro-2-methylcyclohexyl)carbamate.
What is the SMILES notation for tert-butyl N-(3,3-difluoro-2-methylcyclohexyl)carbamate?
The canonical SMILES for tert-butyl N-(3,3-difluoro-2-methylcyclohexyl)carbamate is CC1C(NC(=O)OC(C)(C)C)CCCC1(F)F.
What is the InChIKey of tert-butyl N-(3,3-difluoro-2-methylcyclohexyl)carbamate?
The InChIKey is GFNKRLNBNZCMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2/c1-8-9(6-5-7-12(8,13)14)15-10(16)17-11(2,3)4/h8-9H,5-7H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-(3,3-difluoro-2-methylcyclohexyl)carbamate?
tert-butyl N-(3,3-difluoro-2-methylcyclohexyl)carbamate has a molecular weight of 249.30 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,3-difluoro-2-methylcyclohexyl)carbamate is sourced from PubChem (CID 90998232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).