3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propanoic acid

C14H12F3NO3 — CID 115084171

IUPAC3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propanoic acid
SMILESO=C(O)CCc1coc(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)10-3-1-9(2-4-10)7-12-18-11(8-21-12)5-6-13(19)20/h1-4,8H,5-7H2,(H,19,20)
InChIKeyKMUXNSJAAINZJU-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.30
Rot. Bonds5

About 3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propanoic acid

3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propanoic acid (PubChem CID 115084171) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is 3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propanoic acid
PubChem CID115084171
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propanoic acid
SMILESO=C(O)CCc1coc(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)10-3-1-9(2-4-10)7-12-18-11(8-21-12)5-6-13(19)20/h1-4,8H,5-7H2,(H,19,20)
InChIKeyKMUXNSJAAINZJU-UHFFFAOYSA-N
XLogP3.30
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]propanoic acid
CID 115084172
N-methyl-2-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]ethanamine
CID 115084120
1-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propan-2-amine
CID 115084121
2-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]acetic acid
CID 115084165
2-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propan-1-ol
CID 115084078
3-[2-[(2-methoxyphenyl)methyl]-1,3-oxazol-4-yl]propanoic acid
CID 115084021
3-(4-ethyl-1,3-oxazol-2-yl)propanoic acid
CID 82412935
2-[2-[(4-bromophenyl)methyl]-1,3-oxazol-4-yl]ethanol
CID 115084055
4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole
CID 163606669
1-[2-[(4-methoxyphenyl)methyl]-1,3-oxazol-4-yl]propan-2-one
CID 115084076
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazole
CID 163697697
3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid
CID 58795533

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propanoic acid (CID 115084171) is 3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propanoic acid is O=C(O)CCc1coc(Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propanoic acid?
The InChIKey is KMUXNSJAAINZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c15-14(16,17)10-3-1-9(2-4-10)7-12-18-11(8-21-12)5-6-13(19)20/h1-4,8H,5-7H2,(H,19,20).
What are the key properties of 3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propanoic acid?
3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propanoic acid has a molecular weight of 299.25 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propanoic acid is sourced from PubChem (CID 115084171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).