tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate

C13H17F2NO2 — CID 122648326

IUPACtert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CC(F)F)cc1
InChIInChI=1S/C13H17F2NO2/c1-13(2,3)18-12(17)16-10-6-4-9(5-7-10)8-11(14)15/h4-7,11H,8H2,1-3H3,(H,16,17)
InChIKeyJFKUFMUKHQWWJJ-UHFFFAOYSA-N
MW257.28 g/mol
LogP3.84
Rot. Bonds3

About tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate

tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate (PubChem CID 122648326) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
PubChem CID122648326
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Nametert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CC(F)F)cc1
InChIInChI=1S/C13H17F2NO2/c1-13(2,3)18-12(17)16-10-6-4-9(5-7-10)8-11(14)15/h4-7,11H,8H2,1-3H3,(H,16,17)
InChIKeyJFKUFMUKHQWWJJ-UHFFFAOYSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326
[2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]azanium
CID 142071263
tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
CID 174812466
tert-butyl N-[4-[2-(1,1-difluoropropan-2-ylamino)ethyl]phenyl]carbamate
CID 107248690
tert-butyl N-[4-[2-(4-fluorophenyl)ethylamino]phenyl]carbamate
CID 112983477
tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-[4-(5-acetamido-2-amino-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate
CID 14720150
tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate
CID 66988932
methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate
CID 107239586
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate (CID 122648326) is tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CC(F)F)cc1.
What is the InChIKey of tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate?
The InChIKey is JFKUFMUKHQWWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-13(2,3)18-12(17)16-10-6-4-9(5-7-10)8-11(14)15/h4-7,11H,8H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate?
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate has a molecular weight of 257.28 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate is sourced from PubChem (CID 122648326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).