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

C11H8F3NO3 — CID 53377463

IUPAC(4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)[C@@H]1COC(c2ccccc2C(F)(F)F)=N1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)7-4-2-1-3-6(7)9-15-8(5-18-9)10(16)17/h1-4,8H,5H2,(H,16,17)/t8-/m0/s1
InChIKeyWABNMNMEWPYZGX-QMMMGPOBSA-N
MW259.18 g/mol
LogP1.94
Rot. Bonds2

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

(4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid (PubChem CID 53377463) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
PubChem CID53377463
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name(4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)[C@@H]1COC(c2ccccc2C(F)(F)F)=N1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)7-4-2-1-3-6(7)9-15-8(5-18-9)10(16)17/h1-4,8H,5H2,(H,16,17)/t8-/m0/s1
InChIKeyWABNMNMEWPYZGX-QMMMGPOBSA-N
XLogP1.94
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The IUPAC name of (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid (CID 53377463) is (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid is O=C(O)[C@@H]1COC(c2ccccc2C(F)(F)F)=N1.
What is the InChIKey of (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The InChIKey is WABNMNMEWPYZGX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H8F3NO3/c12-11(13,14)7-4-2-1-3-6(7)9-15-8(5-18-9)10(16)17/h1-4,8H,5H2,(H,16,17)/t8-/m0/s1.
What are the key properties of (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
(4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid has a molecular weight of 259.18 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 53377463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).