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

C14H14BrF2NO3 — CID 162417698

IUPACethyl 3-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)CC1CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C14H14BrF2NO3/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
InChIKeyVEVHFSZZRAKXKI-UHFFFAOYSA-N
MW362.17 g/mol
LogP3.53
Rot. Bonds5

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

ethyl 3-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate (PubChem CID 162417698) has the molecular formula C14H14BrF2NO3 and a molecular weight of 362.17 g/mol. Its IUPAC name is ethyl 3-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate
PubChem CID162417698
Molecular FormulaC14H14BrF2NO3
Molecular Weight362.17 g/mol
Exact Mass361.01
IUPAC Nameethyl 3-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)CC1CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C14H14BrF2NO3/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
InChIKeyVEVHFSZZRAKXKI-UHFFFAOYSA-N
XLogP3.53
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate (CID 162417698) is ethyl 3-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate is CCOC(=O)C(F)(F)CC1CC(c2ccc(Br)cc2)=NO1.
What is the InChIKey of ethyl 3-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate?
The InChIKey is VEVHFSZZRAKXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2NO3/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 3-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate?
ethyl 3-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate has a molecular weight of 362.17 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate is sourced from PubChem (CID 162417698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).