2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C14H13F3O3 — CID 117194054

IUPAC2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(c2ccc(C(F)(F)F)cc2)CC2CCC1O2
InChIInChI=1S/C14H13F3O3/c15-14(16,17)9-3-1-8(2-4-9)13(12(18)19)7-10-5-6-11(13)20-10/h1-4,10-11H,5-7H2,(H,18,19)
InChIKeyIWGHBQIKDSVERK-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.98
Rot. Bonds2

About 2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 117194054) has the molecular formula C14H13F3O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID117194054
Molecular FormulaC14H13F3O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(c2ccc(C(F)(F)F)cc2)CC2CCC1O2
InChIInChI=1S/C14H13F3O3/c15-14(16,17)9-3-1-8(2-4-9)13(12(18)19)7-10-5-6-11(13)20-10/h1-4,10-11H,5-7H2,(H,18,19)
InChIKeyIWGHBQIKDSVERK-UHFFFAOYSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 117194068
cis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 68673384
2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 116790869
3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
CID 127263565
(1R,2R,4R)-2-chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124630487
cis-(1R,3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 99996074
2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
CID 174158375
trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 165456562
3-fluoro-3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylic acid
CID 121318402
2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid
CID 175364146
1-(4-tert-butylphenyl)cyclopropane-1,2-dicarboxylic acid
CID 12719789
2-(3-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65393462

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 117194054) is 2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1(c2ccc(C(F)(F)F)cc2)CC2CCC1O2.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is IWGHBQIKDSVERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O3/c15-14(16,17)9-3-1-8(2-4-9)13(12(18)19)7-10-5-6-11(13)20-10/h1-4,10-11H,5-7H2,(H,18,19).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 286.25 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 117194054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).