ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylate

C10H16F2O3 — CID 58815088

IUPACethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CO)CCC(F)(F)CC1
InChIInChI=1S/C10H16F2O3/c1-2-15-8(14)9(7-13)3-5-10(11,12)6-4-9/h13H,2-7H2,1H3
InChIKeyOKNVDKQTFIGXGA-UHFFFAOYSA-N
MW222.23 g/mol
LogP1.74
Rot. Bonds3

About ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylate

ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylate (PubChem CID 58815088) has the molecular formula C10H16F2O3 and a molecular weight of 222.23 g/mol. Its IUPAC name is ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylate
PubChem CID58815088
Molecular FormulaC10H16F2O3
Molecular Weight222.23 g/mol
Exact Mass222.11
IUPAC Nameethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CO)CCC(F)(F)CC1
InChIInChI=1S/C10H16F2O3/c1-2-15-8(14)9(7-13)3-5-10(11,12)6-4-9/h13H,2-7H2,1H3
InChIKeyOKNVDKQTFIGXGA-UHFFFAOYSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylate (CID 58815088) is ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylate is CCOC(=O)C1(CO)CCC(F)(F)CC1.
What is the InChIKey of ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylate?
The InChIKey is OKNVDKQTFIGXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O3/c1-2-15-8(14)9(7-13)3-5-10(11,12)6-4-9/h13H,2-7H2,1H3.
What are the key properties of ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylate?
ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylate has a molecular weight of 222.23 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58815088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).