methyl 3-[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]propanoate

C14H14F3NO3 — CID 162604888

IUPACmethyl 3-[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]propanoate
SMILESCOC(=O)CCC1=NC(c2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C14H14F3NO3/c1-20-13(19)7-6-12-18-11(8-21-12)9-2-4-10(5-3-9)14(15,16)17/h2-5,11H,6-8H2,1H3
InChIKeyRCCFDKIDTAZTBK-UHFFFAOYSA-N
MW301.26 g/mol
LogP3.13
Rot. Bonds4

About methyl 3-[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]propanoate

methyl 3-[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]propanoate (PubChem CID 162604888) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is methyl 3-[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]propanoate
PubChem CID162604888
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Namemethyl 3-[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]propanoate
SMILESCOC(=O)CCC1=NC(c2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C14H14F3NO3/c1-20-13(19)7-6-12-18-11(8-21-12)9-2-4-10(5-3-9)14(15,16)17/h2-5,11H,6-8H2,1H3
InChIKeyRCCFDKIDTAZTBK-UHFFFAOYSA-N
XLogP3.13
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]propanoate?
The IUPAC name of methyl 3-[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]propanoate (CID 162604888) is methyl 3-[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]propanoate is COC(=O)CCC1=NC(c2ccc(C(F)(F)F)cc2)CO1.
What is the InChIKey of methyl 3-[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]propanoate?
The InChIKey is RCCFDKIDTAZTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-20-13(19)7-6-12-18-11(8-21-12)9-2-4-10(5-3-9)14(15,16)17/h2-5,11H,6-8H2,1H3.
What are the key properties of methyl 3-[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]propanoate?
methyl 3-[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]propanoate has a molecular weight of 301.26 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 162604888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).