3-fluoro-1-methylcyclohexane-1-carboxylic acid

C8H13FO2 — CID 84764228

IUPAC3-fluoro-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC(F)C1
InChIInChI=1S/C8H13FO2/c1-8(7(10)11)4-2-3-6(9)5-8/h6H,2-5H2,1H3,(H,10,11)
InChIKeyMOOFGRPZPDFWRD-UHFFFAOYSA-N
MW160.19 g/mol
LogP1.99
Rot. Bonds1

About 3-fluoro-1-methylcyclohexane-1-carboxylic acid

3-fluoro-1-methylcyclohexane-1-carboxylic acid (PubChem CID 84764228) has the molecular formula C8H13FO2 and a molecular weight of 160.19 g/mol. Its IUPAC name is 3-fluoro-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-methylcyclohexane-1-carboxylic acid
PubChem CID84764228
Molecular FormulaC8H13FO2
Molecular Weight160.19 g/mol
Exact Mass160.09
IUPAC Name3-fluoro-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC(F)C1
InChIInChI=1S/C8H13FO2/c1-8(7(10)11)4-2-3-6(9)5-8/h6H,2-5H2,1H3,(H,10,11)
InChIKeyMOOFGRPZPDFWRD-UHFFFAOYSA-N
XLogP1.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-dimethylcyclohexane-1-carboxylic acid;gallane
CID 173230455
cis-(1R,3R)-1-methyl-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid
CID 173481329
cis-(1S,3S)-3-hydroxy-1-methylcyclopentane-1-carboxylic acid
CID 66753163
1,6,6-trimethylcycloundecane-1-carboxylic acid
CID 70908763
trans-(1R,3S)-3-amino-1-methylcyclopentane-1-carboxylic acid
CID 66932920
3-amino-1-methylcyclopentane-1-carboxylic acid
CID 67230266
trans-(1S,3R)-3-fluoro-1-methylcyclohexane-1-carbaldehyde
CID 45083526
3-methylbicyclo[4.1.0]heptane-3-carboxylic acid
CID 59761129
(1R,3S,5S)-3-methylbicyclo[3.3.1]nonane-1,3-dicarboxylic acid
CID 90772732
4-cyclopropyl-1-methylcyclohexane-1-carboxylic acid
CID 175206014
4-chloro-1-methylcyclohexane-1-carboxylic acid
CID 12547623
trans-(1S,3R)-1,3,4,4-tetramethylcyclohexane-1-carboxylic acid
CID 826083

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-fluoro-1-methylcyclohexane-1-carboxylic acid (CID 84764228) is 3-fluoro-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-fluoro-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCC(F)C1.
What is the InChIKey of 3-fluoro-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is MOOFGRPZPDFWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO2/c1-8(7(10)11)4-2-3-6(9)5-8/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of 3-fluoro-1-methylcyclohexane-1-carboxylic acid?
3-fluoro-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 160.19 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 84764228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).