(4,4-difluorocyclohexyl)methyl N-tert-butylcarbamate

C12H21F2NO2 — CID 91439745

IUPAC(4,4-difluorocyclohexyl)methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC1CCC(F)(F)CC1
InChIInChI=1S/C12H21F2NO2/c1-11(2,3)15-10(16)17-8-9-4-6-12(13,14)7-5-9/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyWFSRDISYSVAVOT-UHFFFAOYSA-N
MW249.30 g/mol
LogP3.34
Rot. Bonds2

About (4,4-difluorocyclohexyl)methyl N-tert-butylcarbamate

(4,4-difluorocyclohexyl)methyl N-tert-butylcarbamate (PubChem CID 91439745) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)methyl N-tert-butylcarbamate
PubChem CID91439745
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Name(4,4-difluorocyclohexyl)methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC1CCC(F)(F)CC1
InChIInChI=1S/C12H21F2NO2/c1-11(2,3)15-10(16)17-8-9-4-6-12(13,14)7-5-9/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyWFSRDISYSVAVOT-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)methyl N-tert-butylcarbamate?
The IUPAC name of (4,4-difluorocyclohexyl)methyl N-tert-butylcarbamate (CID 91439745) is (4,4-difluorocyclohexyl)methyl N-tert-butylcarbamate.
What is the SMILES notation for (4,4-difluorocyclohexyl)methyl N-tert-butylcarbamate?
The canonical SMILES for (4,4-difluorocyclohexyl)methyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCC1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl)methyl N-tert-butylcarbamate?
The InChIKey is WFSRDISYSVAVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2/c1-11(2,3)15-10(16)17-8-9-4-6-12(13,14)7-5-9/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of (4,4-difluorocyclohexyl)methyl N-tert-butylcarbamate?
(4,4-difluorocyclohexyl)methyl N-tert-butylcarbamate 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 (4,4-difluorocyclohexyl)methyl N-tert-butylcarbamate is sourced from PubChem (CID 91439745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).