tert-butyl N-(2,2-difluoro-3-oxo-1,3-diphenylpropyl)carbamate

C20H21F2NO3 — CID 11595666

IUPACtert-butyl N-(2,2-difluoro-3-oxo-1,3-diphenylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1)C(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C20H21F2NO3/c1-19(2,3)26-18(25)23-16(14-10-6-4-7-11-14)20(21,22)17(24)15-12-8-5-9-13-15/h4-13,16H,1-3H3,(H,23,25)
InChIKeyAPKYHTALSAOEPW-UHFFFAOYSA-N
MW361.39 g/mol
LogP4.77
Rot. Bonds5

About tert-butyl N-(2,2-difluoro-3-oxo-1,3-diphenylpropyl)carbamate

tert-butyl N-(2,2-difluoro-3-oxo-1,3-diphenylpropyl)carbamate (PubChem CID 11595666) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is tert-butyl N-(2,2-difluoro-3-oxo-1,3-diphenylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2-difluoro-3-oxo-1,3-diphenylpropyl)carbamate
PubChem CID11595666
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Nametert-butyl N-(2,2-difluoro-3-oxo-1,3-diphenylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1)C(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C20H21F2NO3/c1-19(2,3)26-18(25)23-16(14-10-6-4-7-11-14)20(21,22)17(24)15-12-8-5-9-13-15/h4-13,16H,1-3H3,(H,23,25)
InChIKeyAPKYHTALSAOEPW-UHFFFAOYSA-N
XLogP4.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2-difluoro-3-oxo-1,3-diphenylpropyl)carbamate?
The IUPAC name of tert-butyl N-(2,2-difluoro-3-oxo-1,3-diphenylpropyl)carbamate (CID 11595666) is tert-butyl N-(2,2-difluoro-3-oxo-1,3-diphenylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-(2,2-difluoro-3-oxo-1,3-diphenylpropyl)carbamate?
The canonical SMILES for tert-butyl N-(2,2-difluoro-3-oxo-1,3-diphenylpropyl)carbamate is CC(C)(C)OC(=O)NC(c1ccccc1)C(F)(F)C(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-(2,2-difluoro-3-oxo-1,3-diphenylpropyl)carbamate?
The InChIKey is APKYHTALSAOEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-19(2,3)26-18(25)23-16(14-10-6-4-7-11-14)20(21,22)17(24)15-12-8-5-9-13-15/h4-13,16H,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-(2,2-difluoro-3-oxo-1,3-diphenylpropyl)carbamate?
tert-butyl N-(2,2-difluoro-3-oxo-1,3-diphenylpropyl)carbamate has a molecular weight of 361.39 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2-difluoro-3-oxo-1,3-diphenylpropyl)carbamate is sourced from PubChem (CID 11595666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).