4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid

C10H13F3O2 — CID 47003599

IUPAC4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(C(F)(F)F)(CC1)CC2
InChIInChI=1S/C10H13F3O2/c11-10(12,13)9-4-1-8(2-5-9,3-6-9)7(14)15/h1-6H2,(H,14,15)
InChIKeyYQTHRFIEKUQOBI-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.97
Rot. Bonds1

About 4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid

4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 47003599) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is 4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID47003599
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(C(F)(F)F)(CC1)CC2
InChIInChI=1S/C10H13F3O2/c11-10(12,13)9-4-1-8(2-5-9,3-6-9)7(14)15/h1-6H2,(H,14,15)
InChIKeyYQTHRFIEKUQOBI-UHFFFAOYSA-N
XLogP2.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-Fluoroadamantane-1-carboxylic acid
CID 13431
Bicyclo[2.2.2]octane-1,4-dicarboxylic acid
CID 607709
Bicyclo[2.2.2]octane-1-carboxylic acid
CID 136534
4-(Hydroxymethyl)bicyclo[2.2.2]octane-1-carboxylic acid
CID 301131
3-(1,1,2,3,3,3-Hexafluoropropyl)adamantane-1-carboxylic acid
CID 2729448
4-Methylbicyclo[2.2.2]octane-1-carboxylic acid
CID 136544
4-Fluorobicyclo[2.2.2]octane-1-carboxylic acid
CID 12765157
Spiro(5.5)undecane-3-carboxylic acid
CID 140359
4-(Pentadecafluoroheptyl)cyclohexane-1-carboxylic acid
CID 18650021
4-(Heptafluoropropyl)cyclohexane-1-carboxylic acid
CID 57134313
4-(Tridecafluorohexyl)cyclohexane-1-carboxylic acid
CID 57180877
4-(Undecafluoropentyl)cyclohexane-1-carboxylic acid
CID 57209518

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid (CID 47003599) is 4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(C(F)(F)F)(CC1)CC2.
What is the InChIKey of 4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is YQTHRFIEKUQOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O2/c11-10(12,13)9-4-1-8(2-5-9,3-6-9)7(14)15/h1-6H2,(H,14,15).
What are the key properties of 4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid?
4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 222.21 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 47003599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).