tert-butyl N-cyclohexyl-N-[[2-(2,2-difluoroethoxy)-5-ethenylphenyl]methyl]carbamate

C22H31F2NO3 — CID 176514518

IUPACtert-butyl N-cyclohexyl-N-[[2-(2,2-difluoroethoxy)-5-ethenylphenyl]methyl]carbamate
SMILESC=Cc1ccc(OCC(F)F)c(CN(C(=O)OC(C)(C)C)C2CCCCC2)c1
InChIInChI=1S/C22H31F2NO3/c1-5-16-11-12-19(27-15-20(23)24)17(13-16)14-25(18-9-7-6-8-10-18)21(26)28-22(2,3)4/h5,11-13,18,20H,1,6-10,14-15H2,2-4H3
InChIKeyKQRDPNDQCXXFEO-UHFFFAOYSA-N
MW395.49 g/mol
LogP6.04
Rot. Bonds7

About tert-butyl N-cyclohexyl-N-[[2-(2,2-difluoroethoxy)-5-ethenylphenyl]methyl]carbamate

tert-butyl N-cyclohexyl-N-[[2-(2,2-difluoroethoxy)-5-ethenylphenyl]methyl]carbamate (PubChem CID 176514518) has the molecular formula C22H31F2NO3 and a molecular weight of 395.49 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[[2-(2,2-difluoroethoxy)-5-ethenylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclohexyl-N-[[2-(2,2-difluoroethoxy)-5-ethenylphenyl]methyl]carbamate
PubChem CID176514518
Molecular FormulaC22H31F2NO3
Molecular Weight395.49 g/mol
Exact Mass395.23
IUPAC Nametert-butyl N-cyclohexyl-N-[[2-(2,2-difluoroethoxy)-5-ethenylphenyl]methyl]carbamate
SMILESC=Cc1ccc(OCC(F)F)c(CN(C(=O)OC(C)(C)C)C2CCCCC2)c1
InChIInChI=1S/C22H31F2NO3/c1-5-16-11-12-19(27-15-20(23)24)17(13-16)14-25(18-9-7-6-8-10-18)21(26)28-22(2,3)4/h5,11-13,18,20H,1,6-10,14-15H2,2-4H3
InChIKeyKQRDPNDQCXXFEO-UHFFFAOYSA-N
XLogP6.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.49
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[[2-(2,2-difluoroethoxy)-5-ethenylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-cyclohexyl-N-[[2-(2,2-difluoroethoxy)-5-ethenylphenyl]methyl]carbamate (CID 176514518) is tert-butyl N-cyclohexyl-N-[[2-(2,2-difluoroethoxy)-5-ethenylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclohexyl-N-[[2-(2,2-difluoroethoxy)-5-ethenylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclohexyl-N-[[2-(2,2-difluoroethoxy)-5-ethenylphenyl]methyl]carbamate is C=Cc1ccc(OCC(F)F)c(CN(C(=O)OC(C)(C)C)C2CCCCC2)c1.
What is the InChIKey of tert-butyl N-cyclohexyl-N-[[2-(2,2-difluoroethoxy)-5-ethenylphenyl]methyl]carbamate?
The InChIKey is KQRDPNDQCXXFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2NO3/c1-5-16-11-12-19(27-15-20(23)24)17(13-16)14-25(18-9-7-6-8-10-18)21(26)28-22(2,3)4/h5,11-13,18,20H,1,6-10,14-15H2,2-4H3.
What are the key properties of tert-butyl N-cyclohexyl-N-[[2-(2,2-difluoroethoxy)-5-ethenylphenyl]methyl]carbamate?
tert-butyl N-cyclohexyl-N-[[2-(2,2-difluoroethoxy)-5-ethenylphenyl]methyl]carbamate has a molecular weight of 395.49 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclohexyl-N-[[2-(2,2-difluoroethoxy)-5-ethenylphenyl]methyl]carbamate is sourced from PubChem (CID 176514518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).