tert-butyl N-[2-(2,2-difluoroethenyl)phenyl]carbamate

C13H15F2NO2 — CID 169494610

IUPACtert-butyl N-[2-(2,2-difluoroethenyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1C=C(F)F
InChIInChI=1S/C13H15F2NO2/c1-13(2,3)18-12(17)16-10-7-5-4-6-9(10)8-11(14)15/h4-8H,1-3H3,(H,16,17)
InChIKeyBMGKYZUDXZJDOF-UHFFFAOYSA-N
MW255.26 g/mol
LogP4.27
Rot. Bonds2

About tert-butyl N-[2-(2,2-difluoroethenyl)phenyl]carbamate

tert-butyl N-[2-(2,2-difluoroethenyl)phenyl]carbamate (PubChem CID 169494610) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is tert-butyl N-[2-(2,2-difluoroethenyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,2-difluoroethenyl)phenyl]carbamate
PubChem CID169494610
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Nametert-butyl N-[2-(2,2-difluoroethenyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1C=C(F)F
InChIInChI=1S/C13H15F2NO2/c1-13(2,3)18-12(17)16-10-7-5-4-6-9(10)8-11(14)15/h4-8H,1-3H3,(H,16,17)
InChIKeyBMGKYZUDXZJDOF-UHFFFAOYSA-N
XLogP4.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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tert-butyl N-[2-(2-methylpropylamino)phenyl]carbamate
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tert-butyl N-[2-(2-methylphenyl)phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,2-difluoroethenyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,2-difluoroethenyl)phenyl]carbamate (CID 169494610) is tert-butyl N-[2-(2,2-difluoroethenyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,2-difluoroethenyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,2-difluoroethenyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1C=C(F)F.
What is the InChIKey of tert-butyl N-[2-(2,2-difluoroethenyl)phenyl]carbamate?
The InChIKey is BMGKYZUDXZJDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-13(2,3)18-12(17)16-10-7-5-4-6-9(10)8-11(14)15/h4-8H,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[2-(2,2-difluoroethenyl)phenyl]carbamate?
tert-butyl N-[2-(2,2-difluoroethenyl)phenyl]carbamate has a molecular weight of 255.26 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,2-difluoroethenyl)phenyl]carbamate is sourced from PubChem (CID 169494610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).