tert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate

C14H16F3NO3 — CID 123851899

IUPACtert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(F)(C=O)Cc1cc(F)ccc1F
InChIInChI=1S/C14H16F3NO3/c1-13(2,3)21-12(20)18-14(17,8-19)7-9-6-10(15)4-5-11(9)16/h4-6,8H,7H2,1-3H3,(H,18,20)
InChIKeyYEONNEIMRRXFRQ-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.90
Rot. Bonds4

About tert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate

tert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate (PubChem CID 123851899) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is tert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate
PubChem CID123851899
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Nametert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(F)(C=O)Cc1cc(F)ccc1F
InChIInChI=1S/C14H16F3NO3/c1-13(2,3)21-12(20)18-14(17,8-19)7-9-6-10(15)4-5-11(9)16/h4-6,8H,7H2,1-3H3,(H,18,20)
InChIKeyYEONNEIMRRXFRQ-UHFFFAOYSA-N
XLogP2.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(2,5-difluorophenyl)-2-oxopropyl]carbamate;molecular hydrogen
CID 143562529
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate
CID 145006311
tert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate
CID 139293274
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831686
3-(2,5-difluorophenyl)-2,2-difluoropropanoic acid
CID 116838238
tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate
CID 58075986
2-[(2,5-difluorophenyl)methyl]-2-methylpentanoic acid
CID 62740066
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
tert-butyl N-[2-[(2-fluorophenyl)methyl]-2-methyl-3-oxopropyl]carbamate
CID 84730984
tert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 140946098

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate (CID 123851899) is tert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(F)(C=O)Cc1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate?
The InChIKey is YEONNEIMRRXFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-13(2,3)21-12(20)18-14(17,8-19)7-9-6-10(15)4-5-11(9)16/h4-6,8H,7H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate has a molecular weight of 303.28 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123851899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).