tert-butyl N-(4,4-difluorocyclohexyl)-N-methylcarbamate

C12H21F2NO2 — CID 66891472

IUPACtert-butyl N-(4,4-difluorocyclohexyl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(F)(F)CC1
InChIInChI=1S/C12H21F2NO2/c1-11(2,3)17-10(16)15(4)9-5-7-12(13,14)8-6-9/h9H,5-8H2,1-4H3
InChIKeyYEXHLPHLIPFSBW-UHFFFAOYSA-N
MW249.30 g/mol
LogP3.43
Rot. Bonds1

About tert-butyl N-(4,4-difluorocyclohexyl)-N-methylcarbamate

tert-butyl N-(4,4-difluorocyclohexyl)-N-methylcarbamate (PubChem CID 66891472) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is tert-butyl N-(4,4-difluorocyclohexyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4,4-difluorocyclohexyl)-N-methylcarbamate
PubChem CID66891472
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Nametert-butyl N-(4,4-difluorocyclohexyl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(F)(F)CC1
InChIInChI=1S/C12H21F2NO2/c1-11(2,3)17-10(16)15(4)9-5-7-12(13,14)8-6-9/h9H,5-8H2,1-4H3
InChIKeyYEXHLPHLIPFSBW-UHFFFAOYSA-N
XLogP3.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4,4-difluorocyclohexyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(4,4-difluorocyclohexyl)-N-methylcarbamate (CID 66891472) is tert-butyl N-(4,4-difluorocyclohexyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(4,4-difluorocyclohexyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(4,4-difluorocyclohexyl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl N-(4,4-difluorocyclohexyl)-N-methylcarbamate?
The InChIKey is YEXHLPHLIPFSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2/c1-11(2,3)17-10(16)15(4)9-5-7-12(13,14)8-6-9/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl N-(4,4-difluorocyclohexyl)-N-methylcarbamate?
tert-butyl N-(4,4-difluorocyclohexyl)-N-methylcarbamate has a molecular weight of 249.30 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4,4-difluorocyclohexyl)-N-methylcarbamate is sourced from PubChem (CID 66891472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).