tert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate

C12H13F4NO3 — CID 177334338

IUPACtert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(F)c(OC(F)F)cc1F
InChIInChI=1S/C12H13F4NO3/c1-12(2,3)20-11(18)17-8-4-7(14)9(5-6(8)13)19-10(15)16/h4-5,10H,1-3H3,(H,17,18)
InChIKeyHXLQSDXXTJDQFY-UHFFFAOYSA-N
MW295.23 g/mol
LogP3.91
Rot. Bonds3

About tert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate

tert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate (PubChem CID 177334338) has the molecular formula C12H13F4NO3 and a molecular weight of 295.23 g/mol. Its IUPAC name is tert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate
PubChem CID177334338
Molecular FormulaC12H13F4NO3
Molecular Weight295.23 g/mol
Exact Mass295.08
IUPAC Nametert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(F)c(OC(F)F)cc1F
InChIInChI=1S/C12H13F4NO3/c1-12(2,3)20-11(18)17-8-4-7(14)9(5-6(8)13)19-10(15)16/h4-5,10H,1-3H3,(H,17,18)
InChIKeyHXLQSDXXTJDQFY-UHFFFAOYSA-N
XLogP3.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-(2-fluoro-4-hydroxy-5-methoxyphenyl)carbamate
CID 133080787
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-(2,3,5-trifluoro-4-methylphenyl)carbamate
CID 170026832
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate
CID 91756947
tert-butyl N-(2,3-difluoro-5-methoxyphenyl)carbamate
CID 67813213
tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate
CID 65142779
tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate
CID 162439866
tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate
CID 65143064

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate (CID 177334338) is tert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(F)c(OC(F)F)cc1F.
What is the InChIKey of tert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate?
The InChIKey is HXLQSDXXTJDQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO3/c1-12(2,3)20-11(18)17-8-4-7(14)9(5-6(8)13)19-10(15)16/h4-5,10H,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate?
tert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate has a molecular weight of 295.23 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate is sourced from PubChem (CID 177334338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).