3,3-difluoro-1-(hydroxymethyl)cyclohexan-1-ol

C7H12F2O2 — CID 66602629

IUPAC3,3-difluoro-1-(hydroxymethyl)cyclohexan-1-ol
SMILESOCC1(O)CCCC(F)(F)C1
InChIInChI=1S/C7H12F2O2/c8-7(9)3-1-2-6(11,4-7)5-10/h10-11H,1-5H2
InChIKeyCBNFMKKMHWQZBR-UHFFFAOYSA-N
MW166.17 g/mol
LogP0.92
Rot. Bonds1

About 3,3-difluoro-1-(hydroxymethyl)cyclohexan-1-ol

3,3-difluoro-1-(hydroxymethyl)cyclohexan-1-ol (PubChem CID 66602629) has the molecular formula C7H12F2O2 and a molecular weight of 166.17 g/mol. Its IUPAC name is 3,3-difluoro-1-(hydroxymethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name3,3-difluoro-1-(hydroxymethyl)cyclohexan-1-ol
PubChem CID66602629
Molecular FormulaC7H12F2O2
Molecular Weight166.17 g/mol
Exact Mass166.08
IUPAC Name3,3-difluoro-1-(hydroxymethyl)cyclohexan-1-ol
SMILESOCC1(O)CCCC(F)(F)C1
InChIInChI=1S/C7H12F2O2/c8-7(9)3-1-2-6(11,4-7)5-10/h10-11H,1-5H2
InChIKeyCBNFMKKMHWQZBR-UHFFFAOYSA-N
XLogP0.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(hydroxymethyl)cyclohexan-1-ol?
The IUPAC name of 3,3-difluoro-1-(hydroxymethyl)cyclohexan-1-ol (CID 66602629) is 3,3-difluoro-1-(hydroxymethyl)cyclohexan-1-ol.
What is the SMILES notation for 3,3-difluoro-1-(hydroxymethyl)cyclohexan-1-ol?
The canonical SMILES for 3,3-difluoro-1-(hydroxymethyl)cyclohexan-1-ol is OCC1(O)CCCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-(hydroxymethyl)cyclohexan-1-ol?
The InChIKey is CBNFMKKMHWQZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O2/c8-7(9)3-1-2-6(11,4-7)5-10/h10-11H,1-5H2.
What are the key properties of 3,3-difluoro-1-(hydroxymethyl)cyclohexan-1-ol?
3,3-difluoro-1-(hydroxymethyl)cyclohexan-1-ol has a molecular weight of 166.17 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(hydroxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 66602629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).