5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid

C12H9F3N2O3 — CID 115059776

IUPAC5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid
SMILESNCc1oc(-c2cccc(C(F)(F)F)c2)nc1C(=O)O
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)7-3-1-2-6(4-7)10-17-9(11(18)19)8(5-16)20-10/h1-4H,5,16H2,(H,18,19)
InChIKeyKHOHRQSGTINLHH-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.52
Rot. Bonds3

About 5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid

5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 115059776) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid
PubChem CID115059776
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid
SMILESNCc1oc(-c2cccc(C(F)(F)F)c2)nc1C(=O)O
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)7-3-1-2-6(4-7)10-17-9(11(18)19)8(5-16)20-10/h1-4H,5,16H2,(H,18,19)
InChIKeyKHOHRQSGTINLHH-UHFFFAOYSA-N
XLogP2.52
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid
CID 115059786
[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol
CID 21300962
methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 122477173
5-ethyl-4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 21334537
2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 4200420
2-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 3492218
2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid
CID 90410657
3-[3-(trifluoromethyl)phenyl]quinoline-2-carboxylic acid
CID 154248063
4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid
CID 118812821
4-(methoxymethyl)-5-(2,2,2-trifluoroethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 170147212
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727233

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid (CID 115059776) is 5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid is NCc1oc(-c2cccc(C(F)(F)F)c2)nc1C(=O)O.
What is the InChIKey of 5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is KHOHRQSGTINLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c13-12(14,15)7-3-1-2-6(4-7)10-17-9(11(18)19)8(5-16)20-10/h1-4H,5,16H2,(H,18,19).
What are the key properties of 5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid?
5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 286.21 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 115059776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).