ethyl 3-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate

C14H14ClF2NO3 — CID 162417702

IUPACethyl 3-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)CC1CC(c2cccc(Cl)c2)=NO1
InChIInChI=1S/C14H14ClF2NO3/c1-2-20-13(19)14(16,17)8-11-7-12(18-21-11)9-4-3-5-10(15)6-9/h3-6,11H,2,7-8H2,1H3
InChIKeyBXJFXXNACWHUEP-UHFFFAOYSA-N
MW317.72 g/mol
LogP3.42
Rot. Bonds5

About ethyl 3-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate

ethyl 3-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate (PubChem CID 162417702) has the molecular formula C14H14ClF2NO3 and a molecular weight of 317.72 g/mol. Its IUPAC name is ethyl 3-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate
PubChem CID162417702
Molecular FormulaC14H14ClF2NO3
Molecular Weight317.72 g/mol
Exact Mass317.06
IUPAC Nameethyl 3-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)CC1CC(c2cccc(Cl)c2)=NO1
InChIInChI=1S/C14H14ClF2NO3/c1-2-20-13(19)14(16,17)8-11-7-12(18-21-11)9-4-3-5-10(15)6-9/h3-6,11H,2,7-8H2,1H3
InChIKeyBXJFXXNACWHUEP-UHFFFAOYSA-N
XLogP3.42
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-(4-chlorophenyl)-4,5-dihydroisoxazole-5-carboxylate
CID 368752
4-[3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butan-2-one
CID 24982811
3-(3-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-one
CID 75422059
Ethyl 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)propanoate
CID 162417693
Ethyl 2,2-difluoro-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 162417694
Ethyl 2,2-difluoro-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 162417697
Ethyl 2,2-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 162417700
Ethyl 2,2-difluoro-3-[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 162417704
Propyl 3-(2-chloro-4-fluorophenyl)-3-methoxyiminopropanoate
CID 54407290
5-(3,5-Dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazole-3-carboxylic acid ethyl ester
CID 58497921
3-(2-Chloro-6-fluorophenyl)5-methyl-4H-pyrazole-4-carboxylic Acid Ethyl Ester
CID 59119343
methyl 3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 117602051

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate (CID 162417702) is ethyl 3-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate is CCOC(=O)C(F)(F)CC1CC(c2cccc(Cl)c2)=NO1.
What is the InChIKey of ethyl 3-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate?
The InChIKey is BXJFXXNACWHUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2NO3/c1-2-20-13(19)14(16,17)8-11-7-12(18-21-11)9-4-3-5-10(15)6-9/h3-6,11H,2,7-8H2,1H3.
What are the key properties of ethyl 3-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate?
ethyl 3-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate has a molecular weight of 317.72 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate is sourced from PubChem (CID 162417702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).