ethyl 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)propanoate

C14H15F2NO3 — CID 162417693

IUPACethyl 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)propanoate
SMILESCCOC(=O)C(F)(F)CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C14H15F2NO3/c1-2-19-13(18)14(15,16)9-11-8-12(17-20-11)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyFNTFDEYSBLCZRA-UHFFFAOYSA-N
MW283.27 g/mol
LogP2.77
Rot. Bonds5

About ethyl 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)propanoate

ethyl 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)propanoate (PubChem CID 162417693) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)propanoate
PubChem CID162417693
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Nameethyl 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)propanoate
SMILESCCOC(=O)C(F)(F)CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C14H15F2NO3/c1-2-19-13(18)14(15,16)9-11-8-12(17-20-11)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyFNTFDEYSBLCZRA-UHFFFAOYSA-N
XLogP2.77
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Zenuzolac
CID 10798271
3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-one
CID 53425269
(Z)-ethyl 4-(hydroxyimino)-3-phenylpentanoate
CID 5914219
5-Isoxazolecarboxylic acid, 4,5-dihydro-3-phenyl-, methyl ester
CID 10774602
3-Phenyl-4,4-dimethyl-isoxazol-5(4H)-one
CID 583156
3-(4-Fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 3164164
3-[4-(Trifluoromethyl)phenyl]-2-isoxazoline-5-one
CID 101809705
2-Isoxazoline-3-carboxylic acid, 5-phenyl-, ethyl ester
CID 538822
5(4H)-isoxazolone, 4-methyl-3-phenyl-
CID 576161
3-(4-Methylphenyl)-5(4H)-isoxazolone
CID 600231
5-Isoxazolecarboxylic acid, 4,5-dihydro-3-phenyl-, ethyl ester
CID 12255519
Sodium 3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 54594315

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)propanoate (CID 162417693) is ethyl 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)propanoate is CCOC(=O)C(F)(F)CC1CC(c2ccccc2)=NO1.
What is the InChIKey of ethyl 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)propanoate?
The InChIKey is FNTFDEYSBLCZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3/c1-2-19-13(18)14(15,16)9-11-8-12(17-20-11)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)propanoate?
ethyl 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)propanoate has a molecular weight of 283.27 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)propanoate is sourced from PubChem (CID 162417693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).