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

C12H10F3NO3 — CID 115060760

IUPAC2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
SMILESO=C(O)CC1CN=C(c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)8-3-1-7(2-4-8)11-16-6-9(19-11)5-10(17)18/h1-4,9H,5-6H2,(H,17,18)
InChIKeyYQMXHOMABBKOME-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.33
Rot. Bonds3

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

2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid (PubChem CID 115060760) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
PubChem CID115060760
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
SMILESO=C(O)CC1CN=C(c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)8-3-1-7(2-4-8)11-16-6-9(19-11)5-10(17)18/h1-4,9H,5-6H2,(H,17,18)
InChIKeyYQMXHOMABBKOME-UHFFFAOYSA-N
XLogP2.33
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl (4S,5S)-dihydro-5-methyl-2-phenyl-4-oxazolecarboxylate
CID 719711
(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylic Acid
CID 11218129
2-Phenyl-4,5-dihydro-oxazole-4-carboxylic acid
CID 22220877
(4S,5S)-5-methyl-2-phenyl-4,5-dihydrooxazole-4-carboxylic acid
CID 46889284
(4S, 5R) 5-methyl-2-phenyl-4,5-dihydrooxazole-4-carboxylic acid methyl ester
CID 719713
2-Phenyl-5,5-bis-(trifluoromethyl)oxazoline-4-carboxylic acid
CID 129799528
tert-butyl (4S)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 134847680
Methyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate
CID 134960292
2-Phenyl-4-carbomethoxy-5-methyl-cis-oxazoline
CID 719715
(4S)-2-(2,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 53377459
(4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 53377463
Ethyl 2-[[ethoxy-[4-(trifluoromethyl)phenyl]methylidene]amino]acetate
CID 13365865

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid (CID 115060760) is 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid is O=C(O)CC1CN=C(c2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
The InChIKey is YQMXHOMABBKOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c13-12(14,15)8-3-1-7(2-4-8)11-16-6-9(19-11)5-10(17)18/h1-4,9H,5-6H2,(H,17,18).
What are the key properties of 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid has a molecular weight of 273.21 g/mol, XLogP of 2.33, 3 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]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid is sourced from PubChem (CID 115060760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).