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

C11H19F2NO2 — CID 22175003

IUPACtert-butyl N-(4,4-difluorocyclohexyl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C11H19F2NO2/c1-10(2,3)16-9(15)14-8-4-6-11(12,13)7-5-8/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyOWELBZTXHNMEKC-UHFFFAOYSA-N
MW235.27 g/mol
LogP3.09
Rot. Bonds1

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

tert-butyl N-(4,4-difluorocyclohexyl)carbamate (PubChem CID 22175003) has the molecular formula C11H19F2NO2 and a molecular weight of 235.27 g/mol. Its IUPAC name is tert-butyl N-(4,4-difluorocyclohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4,4-difluorocyclohexyl)carbamate
PubChem CID22175003
Molecular FormulaC11H19F2NO2
Molecular Weight235.27 g/mol
Exact Mass235.14
IUPAC Nametert-butyl N-(4,4-difluorocyclohexyl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C11H19F2NO2/c1-10(2,3)16-9(15)14-8-4-6-11(12,13)7-5-8/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyOWELBZTXHNMEKC-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4,4-difluorocyclohexyl)carbamate?
The IUPAC name of tert-butyl N-(4,4-difluorocyclohexyl)carbamate (CID 22175003) is tert-butyl N-(4,4-difluorocyclohexyl)carbamate.
What is the SMILES notation for tert-butyl N-(4,4-difluorocyclohexyl)carbamate?
The canonical SMILES for tert-butyl N-(4,4-difluorocyclohexyl)carbamate is CC(C)(C)OC(=O)NC1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl N-(4,4-difluorocyclohexyl)carbamate?
The InChIKey is OWELBZTXHNMEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2/c1-10(2,3)16-9(15)14-8-4-6-11(12,13)7-5-8/h8H,4-7H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-(4,4-difluorocyclohexyl)carbamate?
tert-butyl N-(4,4-difluorocyclohexyl)carbamate has a molecular weight of 235.27 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4,4-difluorocyclohexyl)carbamate is sourced from PubChem (CID 22175003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).