3-fluoro-3-(hydroxymethyl)cyclohexan-1-one

C7H11FO2 — CID 130067849

IUPAC3-fluoro-3-(hydroxymethyl)cyclohexan-1-one
SMILESO=C1CCCC(F)(CO)C1
InChIInChI=1S/C7H11FO2/c8-7(5-9)3-1-2-6(10)4-7/h9H,1-5H2
InChIKeyDEMIVFDFDGCJTK-UHFFFAOYSA-N
MW146.16 g/mol
LogP0.83
Rot. Bonds1

About 3-fluoro-3-(hydroxymethyl)cyclohexan-1-one

3-fluoro-3-(hydroxymethyl)cyclohexan-1-one (PubChem CID 130067849) has the molecular formula C7H11FO2 and a molecular weight of 146.16 g/mol. Its IUPAC name is 3-fluoro-3-(hydroxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-fluoro-3-(hydroxymethyl)cyclohexan-1-one
PubChem CID130067849
Molecular FormulaC7H11FO2
Molecular Weight146.16 g/mol
Exact Mass146.07
IUPAC Name3-fluoro-3-(hydroxymethyl)cyclohexan-1-one
SMILESO=C1CCCC(F)(CO)C1
InChIInChI=1S/C7H11FO2/c8-7(5-9)3-1-2-6(10)4-7/h9H,1-5H2
InChIKeyDEMIVFDFDGCJTK-UHFFFAOYSA-N
XLogP0.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.16
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(hydroxymethyl)cyclohexan-1-one?
The IUPAC name of 3-fluoro-3-(hydroxymethyl)cyclohexan-1-one (CID 130067849) is 3-fluoro-3-(hydroxymethyl)cyclohexan-1-one.
What is the SMILES notation for 3-fluoro-3-(hydroxymethyl)cyclohexan-1-one?
The canonical SMILES for 3-fluoro-3-(hydroxymethyl)cyclohexan-1-one is O=C1CCCC(F)(CO)C1.
What is the InChIKey of 3-fluoro-3-(hydroxymethyl)cyclohexan-1-one?
The InChIKey is DEMIVFDFDGCJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO2/c8-7(5-9)3-1-2-6(10)4-7/h9H,1-5H2.
What are the key properties of 3-fluoro-3-(hydroxymethyl)cyclohexan-1-one?
3-fluoro-3-(hydroxymethyl)cyclohexan-1-one has a molecular weight of 146.16 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(hydroxymethyl)cyclohexan-1-one is sourced from PubChem (CID 130067849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).