2-fluoro-4-methylidenecyclohexane-1-carboxylic acid

C8H11FO2 — CID 91026013

IUPAC2-fluoro-4-methylidenecyclohexane-1-carboxylic acid
SMILESC=C1CCC(C(=O)O)C(F)C1
InChIInChI=1S/C8H11FO2/c1-5-2-3-6(8(10)11)7(9)4-5/h6-7H,1-4H2,(H,10,11)
InChIKeyIKQLHNVJZPIWIO-UHFFFAOYSA-N
MW158.17 g/mol
LogP1.77
Rot. Bonds1

About 2-fluoro-4-methylidenecyclohexane-1-carboxylic acid

2-fluoro-4-methylidenecyclohexane-1-carboxylic acid (PubChem CID 91026013) has the molecular formula C8H11FO2 and a molecular weight of 158.17 g/mol. Its IUPAC name is 2-fluoro-4-methylidenecyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-fluoro-4-methylidenecyclohexane-1-carboxylic acid
PubChem CID91026013
Molecular FormulaC8H11FO2
Molecular Weight158.17 g/mol
Exact Mass158.07
IUPAC Name2-fluoro-4-methylidenecyclohexane-1-carboxylic acid
SMILESC=C1CCC(C(=O)O)C(F)C1
InChIInChI=1S/C8H11FO2/c1-5-2-3-6(8(10)11)7(9)4-5/h6-7H,1-4H2,(H,10,11)
InChIKeyIKQLHNVJZPIWIO-UHFFFAOYSA-N
XLogP1.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.17
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methylidenecyclohexane-1-carboxylic acid?
The IUPAC name of 2-fluoro-4-methylidenecyclohexane-1-carboxylic acid (CID 91026013) is 2-fluoro-4-methylidenecyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-fluoro-4-methylidenecyclohexane-1-carboxylic acid?
The canonical SMILES for 2-fluoro-4-methylidenecyclohexane-1-carboxylic acid is C=C1CCC(C(=O)O)C(F)C1.
What is the InChIKey of 2-fluoro-4-methylidenecyclohexane-1-carboxylic acid?
The InChIKey is IKQLHNVJZPIWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO2/c1-5-2-3-6(8(10)11)7(9)4-5/h6-7H,1-4H2,(H,10,11).
What are the key properties of 2-fluoro-4-methylidenecyclohexane-1-carboxylic acid?
2-fluoro-4-methylidenecyclohexane-1-carboxylic acid has a molecular weight of 158.17 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methylidenecyclohexane-1-carboxylic acid is sourced from PubChem (CID 91026013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).