tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate

C13H17F2NO2 — CID 63787990

IUPACtert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO2/c1-8(16-12(17)18-13(2,3)4)10-7-9(14)5-6-11(10)15/h5-8H,1-4H3,(H,16,17)
InChIKeyOSAOQVUIMQMXTH-UHFFFAOYSA-N
MW257.28 g/mol
LogP3.55
Rot. Bonds2

About tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate (PubChem CID 63787990) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
PubChem CID63787990
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Nametert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO2/c1-8(16-12(17)18-13(2,3)4)10-7-9(14)5-6-11(10)15/h5-8H,1-4H3,(H,16,17)
InChIKeyOSAOQVUIMQMXTH-UHFFFAOYSA-N
XLogP3.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[2-[1-(2,5-difluorophenyl)ethylamino]butyl]carbamate
CID 107251325
2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-2-methylpropanamide
CID 114327764
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[1-(2-ethyl-3,5-difluorophenyl)ethyl]carbamate
CID 118337488
tert-butyl N-[3-[1-(2,5-difluorophenyl)ethylamino]cyclohexyl]carbamate
CID 113247871
tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate
CID 162452517
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
[3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
CID 70851199
tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831686
tert-butyl N-[(1R)-1-(5-fluoro-1-oxidopyridin-1-ium-2-yl)ethyl]carbamate
CID 86657026
tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate
CID 9225218
tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate
CID 58180376

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate (CID 63787990) is tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate?
The InChIKey is OSAOQVUIMQMXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-8(16-12(17)18-13(2,3)4)10-7-9(14)5-6-11(10)15/h5-8H,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate has a molecular weight of 257.28 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 63787990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).