4-fluorobicyclo[2.2.2]octane-1-carboxylic acid

C9H13FO2 — CID 12765157

IUPAC4-fluorobicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(F)(CC1)CC2
InChIInChI=1S/C9H13FO2/c10-9-4-1-8(2-5-9,3-6-9)7(11)12/h1-6H2,(H,11,12)
InChIKeyCCOTVPAWNHYJSJ-UHFFFAOYSA-N
MW172.20 g/mol
LogP2.13
Rot. Bonds1

About 4-fluorobicyclo[2.2.2]octane-1-carboxylic acid

4-fluorobicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 12765157) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is 4-fluorobicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-fluorobicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID12765157
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Name4-fluorobicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(F)(CC1)CC2
InChIInChI=1S/C9H13FO2/c10-9-4-1-8(2-5-9,3-6-9)7(11)12/h1-6H2,(H,11,12)
InChIKeyCCOTVPAWNHYJSJ-UHFFFAOYSA-N
XLogP2.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-fluorobicyclo[2.2.2]octane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Adamantaneacetic acid
CID 123221
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
2-(3,5,7-Trimethyladamantan-1-yl)acetic acid
CID 4231833
4-Bromobicyclo[2.2.2]octane-1-carboxylic acid
CID 4318385
4-Methylbicyclo[2.2.2]octane-1-carboxylic acid
CID 136544
Spiro(5.5)undecane-3-carboxylic acid
CID 140359
4-Hexylbicyclo[2.2.2]octane-1-carboxylic acid
CID 9549664
3,5,7-Trifluoroadamantane-1-carboxylic acid
CID 12036142
3,5-Difluoroadamantane-1-carboxylic acid
CID 12566530

Frequently Asked Questions

What is the IUPAC name of 4-fluorobicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-fluorobicyclo[2.2.2]octane-1-carboxylic acid (CID 12765157) is 4-fluorobicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-fluorobicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-fluorobicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(F)(CC1)CC2.
What is the InChIKey of 4-fluorobicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is CCOTVPAWNHYJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2/c10-9-4-1-8(2-5-9,3-6-9)7(11)12/h1-6H2,(H,11,12).
What are the key properties of 4-fluorobicyclo[2.2.2]octane-1-carboxylic acid?
4-fluorobicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 172.20 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 12765157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).