tert-butyl N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate

C14H19F2NO3 — CID 75431361

IUPACtert-butyl N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H19F2NO3/c1-8(17-13(19)20-14(2,3)4)12(18)9-5-6-10(15)11(16)7-9/h5-8,12,18H,1-4H3,(H,17,19)
InChIKeyGHALTVOZBHMDPV-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate

tert-butyl N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate (PubChem CID 75431361) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is tert-butyl N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate
PubChem CID75431361
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Nametert-butyl N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H19F2NO3/c1-8(17-13(19)20-14(2,3)4)12(18)9-5-6-10(15)11(16)7-9/h5-8,12,18H,1-4H3,(H,17,19)
InChIKeyGHALTVOZBHMDPV-UHFFFAOYSA-N
XLogP2.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate (CID 75431361) is tert-butyl N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(O)c1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is GHALTVOZBHMDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3/c1-8(17-13(19)20-14(2,3)4)12(18)9-5-6-10(15)11(16)7-9/h5-8,12,18H,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate?
tert-butyl N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 287.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 75431361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).