(1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C8H9F3O3 — CID 99962491

IUPAC(1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](C(F)(F)F)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C8H9F3O3/c9-8(10,11)6-4-2-1-3(14-4)5(6)7(12)13/h3-6H,1-2H2,(H,12,13)/t3-,4+,5+,6-/m0/s1
InChIKeyAUZBEXWVMFBWAT-KCDKBNATSA-N
MW210.15 g/mol
LogP1.43
Rot. Bonds1

About (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 99962491) has the molecular formula C8H9F3O3 and a molecular weight of 210.15 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID99962491
Molecular FormulaC8H9F3O3
Molecular Weight210.15 g/mol
Exact Mass210.05
IUPAC Name(1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](C(F)(F)F)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C8H9F3O3/c9-8(10,11)6-4-2-1-3(14-4)5(6)7(12)13/h3-6H,1-2H2,(H,12,13)/t3-,4+,5+,6-/m0/s1
InChIKeyAUZBEXWVMFBWAT-KCDKBNATSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1R,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98115616
potassium (1R,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 85469394
6-oxabicyclo[3.1.1]heptane-7-carboxylic acid
CID 142745301
3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 144845992
(1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351997
N-(1-methylcyclopropyl)sulfonyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 136542590
3-[hydroxy-bis(5-hydroxypentoxy)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59955753
(1R,4S)-3-formyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 88911426
3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 144845988
(1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27449785
3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379037
3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 130949991

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 99962491) is (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@H]1[C@@H](C(F)(F)F)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is AUZBEXWVMFBWAT-KCDKBNATSA-N. The full InChI is InChI=1S/C8H9F3O3/c9-8(10,11)6-4-2-1-3(14-4)5(6)7(12)13/h3-6H,1-2H2,(H,12,13)/t3-,4+,5+,6-/m0/s1.
What are the key properties of (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 210.15 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 99962491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).