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

C13H12F3NO3 — CID 115060931

IUPAC2-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
SMILESO=C(O)CC1CN=C(Cc2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)9-3-1-8(2-4-9)5-11-17-7-10(20-11)6-12(18)19/h1-4,10H,5-7H2,(H,18,19)
InChIKeyXZSSHOPDPQTJQK-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.52
Rot. Bonds4

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

2-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid (PubChem CID 115060931) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
PubChem CID115060931
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name2-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
SMILESO=C(O)CC1CN=C(Cc2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)9-3-1-8(2-4-9)5-11-17-7-10(20-11)6-12(18)19/h1-4,10H,5-7H2,(H,18,19)
InChIKeyXZSSHOPDPQTJQK-UHFFFAOYSA-N
XLogP2.52
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[3-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
CID 115060686
2-[2-(3-Fluorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
CID 115060689
2-[2-[2-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
CID 115060724
2-[2-(2-Fluorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
CID 115060726
2-[2-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
CID 115060760
2-[2-(4-Fluorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
CID 115060762
2-[2-[[3-(Trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
CID 115060845
2-[2-[(3-Fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
CID 115060848
3-[2-[[3-(Trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
CID 115060853
2-[2-[[2-(Trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
CID 115060889
2-[2-[(2-Fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
CID 115060891
3-[2-[[2-(Trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
CID 115060896

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid (CID 115060931) is 2-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid is O=C(O)CC1CN=C(Cc2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of 2-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
The InChIKey is XZSSHOPDPQTJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c14-13(15,16)9-3-1-8(2-4-9)5-11-17-7-10(20-11)6-12(18)19/h1-4,10H,5-7H2,(H,18,19).
What are the key properties of 2-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
2-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid has a molecular weight of 287.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid is sourced from PubChem (CID 115060931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).