4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid

C8H12F2O3 — CID 86690087

IUPAC4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CO)CCC(F)(F)CC1
InChIInChI=1S/C8H12F2O3/c9-8(10)3-1-7(5-11,2-4-8)6(12)13/h11H,1-5H2,(H,12,13)
InChIKeyJEULQEVTBVPAGJ-UHFFFAOYSA-N
MW194.18 g/mol
LogP1.26
Rot. Bonds2

About 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid

4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid (PubChem CID 86690087) has the molecular formula C8H12F2O3 and a molecular weight of 194.18 g/mol. Its IUPAC name is 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
PubChem CID86690087
Molecular FormulaC8H12F2O3
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Name4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CO)CCC(F)(F)CC1
InChIInChI=1S/C8H12F2O3/c9-8(10)3-1-7(5-11,2-4-8)6(12)13/h11H,1-5H2,(H,12,13)
InChIKeyJEULQEVTBVPAGJ-UHFFFAOYSA-N
XLogP1.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid (CID 86690087) is 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid is O=C(O)C1(CO)CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid?
The InChIKey is JEULQEVTBVPAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3/c9-8(10)3-1-7(5-11,2-4-8)6(12)13/h11H,1-5H2,(H,12,13).
What are the key properties of 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid?
4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid has a molecular weight of 194.18 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86690087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).