4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid

C14H15F3O3 — CID 62906139

IUPAC4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(C(F)(F)F)cc2)CCOCC1
InChIInChI=1S/C14H15F3O3/c15-14(16,17)11-3-1-10(2-4-11)9-13(12(18)19)5-7-20-8-6-13/h1-4H,5-9H2,(H,18,19)
InChIKeyAKBQCXLIOBJPJV-UHFFFAOYSA-N
MW288.26 g/mol
LogP3.13
Rot. Bonds3

About 4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid

4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid (PubChem CID 62906139) has the molecular formula C14H15F3O3 and a molecular weight of 288.26 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid
PubChem CID62906139
Molecular FormulaC14H15F3O3
Molecular Weight288.26 g/mol
Exact Mass288.10
IUPAC Name4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(C(F)(F)F)cc2)CCOCC1
InChIInChI=1S/C14H15F3O3/c15-14(16,17)11-3-1-10(2-4-11)9-13(12(18)19)5-7-20-8-6-13/h1-4H,5-9H2,(H,18,19)
InChIKeyAKBQCXLIOBJPJV-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid
CID 62740795
4-[(3,4-dimethylphenyl)methyl]oxane-4-carboxylic acid
CID 55132767
4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 22240979
4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]oxane-3-carboxylic acid
CID 106470064
4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 110215409
4-[[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120543133
N-[(3R)-oxan-3-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 126813305
1-[[4-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxylic acid
CID 62740964
N-[(4-hydroxyoxan-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 111486161
(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 46741252
1-benzylcyclopropane-1-carboxylic acid
CID 562561
3-[[[3-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]amino]methyl]benzoic acid
CID 122034232

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid (CID 62906139) is 4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid is O=C(O)C1(Cc2ccc(C(F)(F)F)cc2)CCOCC1.
What is the InChIKey of 4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid?
The InChIKey is AKBQCXLIOBJPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O3/c15-14(16,17)11-3-1-10(2-4-11)9-13(12(18)19)5-7-20-8-6-13/h1-4H,5-9H2,(H,18,19).
What are the key properties of 4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid?
4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid has a molecular weight of 288.26 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 62906139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).