tert-butyl N-[4-(2,2-difluoroethoxy)cyclohexyl]carbamate

C13H23F2NO3 — CID 134588505

IUPACtert-butyl N-[4-(2,2-difluoroethoxy)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(OCC(F)F)CC1
InChIInChI=1S/C13H23F2NO3/c1-13(2,3)19-12(17)16-9-4-6-10(7-5-9)18-8-11(14)15/h9-11H,4-8H2,1-3H3,(H,16,17)
InChIKeyBYHJAZFSLICAQJ-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.10
Rot. Bonds4

About tert-butyl N-[4-(2,2-difluoroethoxy)cyclohexyl]carbamate

tert-butyl N-[4-(2,2-difluoroethoxy)cyclohexyl]carbamate (PubChem CID 134588505) has the molecular formula C13H23F2NO3 and a molecular weight of 279.33 g/mol. Its IUPAC name is tert-butyl N-[4-(2,2-difluoroethoxy)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,2-difluoroethoxy)cyclohexyl]carbamate
PubChem CID134588505
Molecular FormulaC13H23F2NO3
Molecular Weight279.33 g/mol
Exact Mass279.16
IUPAC Nametert-butyl N-[4-(2,2-difluoroethoxy)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(OCC(F)F)CC1
InChIInChI=1S/C13H23F2NO3/c1-13(2,3)19-12(17)16-9-4-6-10(7-5-9)18-8-11(14)15/h9-11H,4-8H2,1-3H3,(H,16,17)
InChIKeyBYHJAZFSLICAQJ-UHFFFAOYSA-N
XLogP3.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-4-(tert-Butoxycarbonylamino)cyclohexanol
CID 1514287
tert-butyl N-[4-(2-aminoethoxy)cyclohexyl]carbamate;hydrochloride
CID 170912926
tert-butyl N-[4-(3-aminopropoxy)cyclohexyl]carbamate
CID 177799710
2,2,2-trifluoroethyl N-(4-hydroxycyclohexyl)carbamate
CID 45792173
tert-Butyl 4,4-difluorocyclohexylcarbamate
CID 22175003
tert-Butyl ((1R,2S)-3,3-difluoro-2-hydroxycyclohexyl)carbamate
CID 58046418
tert-butyl N-[(1S,6R)-2,2-difluoro-6-hydroxycyclohexyl]carbamate
CID 58385885
tert-butyl N-(2-fluoro-6-methoxycyclohexyl)carbamate
CID 58484028
tert-butyl N-[(1R,6S)-2,2-difluoro-6-hydroxycyclohexyl]carbamate
CID 59604037
Methyl cis-4-methoxy-cyclohexanc-1-aminocarboxylate hydrochloride
CID 67267082
tert-butyl (1S,2R)-3,3-difluoro-2-hydroxycyclohexylcarbamate
CID 68077665
butyl N-(4,4-difluorocyclohexyl)carbamate
CID 69182224

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,2-difluoroethoxy)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,2-difluoroethoxy)cyclohexyl]carbamate (CID 134588505) is tert-butyl N-[4-(2,2-difluoroethoxy)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,2-difluoroethoxy)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,2-difluoroethoxy)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(OCC(F)F)CC1.
What is the InChIKey of tert-butyl N-[4-(2,2-difluoroethoxy)cyclohexyl]carbamate?
The InChIKey is BYHJAZFSLICAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO3/c1-13(2,3)19-12(17)16-9-4-6-10(7-5-9)18-8-11(14)15/h9-11H,4-8H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[4-(2,2-difluoroethoxy)cyclohexyl]carbamate?
tert-butyl N-[4-(2,2-difluoroethoxy)cyclohexyl]carbamate has a molecular weight of 279.33 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,2-difluoroethoxy)cyclohexyl]carbamate is sourced from PubChem (CID 134588505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).