2-(3,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid

C10H7F2NO3 — CID 82369337

IUPAC2-(3,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)C1COC(c2ccc(F)c(F)c2)=N1
InChIInChI=1S/C10H7F2NO3/c11-6-2-1-5(3-7(6)12)9-13-8(4-16-9)10(14)15/h1-3,8H,4H2,(H,14,15)
InChIKeyLONAUENDLZLVLB-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.19
Rot. Bonds2

About 2-(3,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid

2-(3,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid (PubChem CID 82369337) has the molecular formula C10H7F2NO3 and a molecular weight of 227.17 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
PubChem CID82369337
Molecular FormulaC10H7F2NO3
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name2-(3,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)C1COC(c2ccc(F)c(F)c2)=N1
InChIInChI=1S/C10H7F2NO3/c11-6-2-1-5(3-7(6)12)9-13-8(4-16-9)10(14)15/h1-3,8H,4H2,(H,14,15)
InChIKeyLONAUENDLZLVLB-UHFFFAOYSA-N
XLogP1.19
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-2-phenyl-2-oxazoline-5-one
CID 495826
Azlactone
CID 65073
Methyl (4S,5S)-dihydro-5-methyl-2-phenyl-4-oxazolecarboxylate
CID 719711
Methyl (S)-(+)-4,5-dihydro-2-phenyl-4-oxazolecarboxylate
CID 11074512
benzyl (4S)-2-phenyl-4,5-dihydrooxazole-4-carboxylate
CID 46201142
4-Isopropyl-2-phenyl-2-oxazoline-5-one
CID 339098
Methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 3609401
benzyl (4S)-2-(3-fluorophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201210
(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylic Acid
CID 11218129
2-Phenyl-4,5-dihydro-oxazole-4-carboxylic acid
CID 22220877
(4S,5S)-5-methyl-2-phenyl-4,5-dihydrooxazole-4-carboxylic acid
CID 46889284
(2-Phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol
CID 338264

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-(3,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid (CID 82369337) is 2-(3,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-(3,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-(3,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid is O=C(O)C1COC(c2ccc(F)c(F)c2)=N1.
What is the InChIKey of 2-(3,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The InChIKey is LONAUENDLZLVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO3/c11-6-2-1-5(3-7(6)12)9-13-8(4-16-9)10(14)15/h1-3,8H,4H2,(H,14,15).
What are the key properties of 2-(3,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
2-(3,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid has a molecular weight of 227.17 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 82369337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).