ethyl 2,2-difluoro-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate

C14H14F3NO3 — CID 162417697

IUPACethyl 2,2-difluoro-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
SMILESCCOC(=O)C(F)(F)CC1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C14H14F3NO3/c1-2-20-13(19)14(16,17)8-11-7-12(18-21-11)9-3-5-10(15)6-4-9/h3-6,11H,2,7-8H2,1H3
InChIKeyDACXPLBXTXEKAY-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.91
Rot. Bonds5

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

ethyl 2,2-difluoro-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate (PubChem CID 162417697) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
PubChem CID162417697
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Nameethyl 2,2-difluoro-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
SMILESCCOC(=O)C(F)(F)CC1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C14H14F3NO3/c1-2-20-13(19)14(16,17)8-11-7-12(18-21-11)9-3-5-10(15)6-4-9/h3-6,11H,2,7-8H2,1H3
InChIKeyDACXPLBXTXEKAY-UHFFFAOYSA-N
XLogP2.91
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2,2-difluoro-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 2981857
3-(2-Fluoro-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid
CID 649545
3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-one
CID 53425269
5-Isoxazolecarboxylic acid, 4,5-dihydro-3-phenyl-, methyl ester
CID 10774602
3-(3-Fluorophenyl)-4,5-dihydro-5-isoxazolecarboxylic acid
CID 19863021
1-[5-(2,6-Difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]ethanone
CID 66618449
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate (CID 162417697) is ethyl 2,2-difluoro-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate is CCOC(=O)C(F)(F)CC1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of ethyl 2,2-difluoro-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The InChIKey is DACXPLBXTXEKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-2-20-13(19)14(16,17)8-11-7-12(18-21-11)9-3-5-10(15)6-4-9/h3-6,11H,2,7-8H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
ethyl 2,2-difluoro-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate has a molecular weight of 301.26 g/mol, XLogP of 2.91, 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-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate is sourced from PubChem (CID 162417697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).