1-fluoro-3,4-dimethylcyclohexane-1-carboxylic acid

C9H15FO2 — CID 89159789

IUPAC1-fluoro-3,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CCC(F)(C(=O)O)CC1C
InChIInChI=1S/C9H15FO2/c1-6-3-4-9(10,8(11)12)5-7(6)2/h6-7H,3-5H2,1-2H3,(H,11,12)
InChIKeyVIKPXAGILYAKIH-UHFFFAOYSA-N
MW174.21 g/mol
LogP2.24
Rot. Bonds1

About 1-fluoro-3,4-dimethylcyclohexane-1-carboxylic acid

1-fluoro-3,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 89159789) has the molecular formula C9H15FO2 and a molecular weight of 174.21 g/mol. Its IUPAC name is 1-fluoro-3,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-fluoro-3,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID89159789
Molecular FormulaC9H15FO2
Molecular Weight174.21 g/mol
Exact Mass174.11
IUPAC Name1-fluoro-3,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CCC(F)(C(=O)O)CC1C
InChIInChI=1S/C9H15FO2/c1-6-3-4-9(10,8(11)12)5-7(6)2/h6-7H,3-5H2,1-2H3,(H,11,12)
InChIKeyVIKPXAGILYAKIH-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-fluoro-3,4-dimethylcyclohexane-1-carboxylic acid (CID 89159789) is 1-fluoro-3,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-fluoro-3,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-fluoro-3,4-dimethylcyclohexane-1-carboxylic acid is CC1CCC(F)(C(=O)O)CC1C.
What is the InChIKey of 1-fluoro-3,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is VIKPXAGILYAKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2/c1-6-3-4-9(10,8(11)12)5-7(6)2/h6-7H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 1-fluoro-3,4-dimethylcyclohexane-1-carboxylic acid?
1-fluoro-3,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 174.21 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 89159789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).