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

C17H18F3NO4 — CID 110215409

IUPAC4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CC2CC(c3ccc(C(F)(F)F)cc3)=NO2)CCOCC1
InChIInChI=1S/C17H18F3NO4/c18-17(19,20)12-3-1-11(2-4-12)14-9-13(25-21-14)10-16(15(22)23)5-7-24-8-6-16/h1-4,13H,5-10H2,(H,22,23)
InChIKeyAFJKFGUZSSTOAQ-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.47
Rot. Bonds4

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

4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid (PubChem CID 110215409) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is 4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
PubChem CID110215409
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Name4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CC2CC(c3ccc(C(F)(F)F)cc3)=NO2)CCOCC1
InChIInChI=1S/C17H18F3NO4/c18-17(19,20)12-3-1-11(2-4-12)14-9-13(25-21-14)10-16(15(22)23)5-7-24-8-6-16/h1-4,13H,5-10H2,(H,22,23)
InChIKeyAFJKFGUZSSTOAQ-UHFFFAOYSA-N
XLogP3.47
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid (CID 110215409) is 4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid is O=C(O)C1(CC2CC(c3ccc(C(F)(F)F)cc3)=NO2)CCOCC1.
What is the InChIKey of 4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid?
The InChIKey is AFJKFGUZSSTOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO4/c18-17(19,20)12-3-1-11(2-4-12)14-9-13(25-21-14)10-16(15(22)23)5-7-24-8-6-16/h1-4,13H,5-10H2,(H,22,23).
What are the key properties of 4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid?
4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid has a molecular weight of 357.33 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 110215409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).