ethyl 4-fluoro-4-(hydroxymethyl)cyclohexane-1-carboxylate

C10H17FO3 — CID 122669085

IUPACethyl 4-fluoro-4-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(F)(CO)CC1
InChIInChI=1S/C10H17FO3/c1-2-14-9(13)8-3-5-10(11,7-12)6-4-8/h8,12H,2-7H2,1H3
InChIKeyPMDOGMGTPVGHHJ-UHFFFAOYSA-N
MW204.24 g/mol
LogP1.44
Rot. Bonds3

About ethyl 4-fluoro-4-(hydroxymethyl)cyclohexane-1-carboxylate

ethyl 4-fluoro-4-(hydroxymethyl)cyclohexane-1-carboxylate (PubChem CID 122669085) has the molecular formula C10H17FO3 and a molecular weight of 204.24 g/mol. Its IUPAC name is ethyl 4-fluoro-4-(hydroxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-4-(hydroxymethyl)cyclohexane-1-carboxylate
PubChem CID122669085
Molecular FormulaC10H17FO3
Molecular Weight204.24 g/mol
Exact Mass204.12
IUPAC Nameethyl 4-fluoro-4-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(F)(CO)CC1
InChIInChI=1S/C10H17FO3/c1-2-14-9(13)8-3-5-10(11,7-12)6-4-8/h8,12H,2-7H2,1H3
InChIKeyPMDOGMGTPVGHHJ-UHFFFAOYSA-N
XLogP1.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-4-(hydroxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-fluoro-4-(hydroxymethyl)cyclohexane-1-carboxylate (CID 122669085) is ethyl 4-fluoro-4-(hydroxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-4-(hydroxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-fluoro-4-(hydroxymethyl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(F)(CO)CC1.
What is the InChIKey of ethyl 4-fluoro-4-(hydroxymethyl)cyclohexane-1-carboxylate?
The InChIKey is PMDOGMGTPVGHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FO3/c1-2-14-9(13)8-3-5-10(11,7-12)6-4-8/h8,12H,2-7H2,1H3.
What are the key properties of ethyl 4-fluoro-4-(hydroxymethyl)cyclohexane-1-carboxylate?
ethyl 4-fluoro-4-(hydroxymethyl)cyclohexane-1-carboxylate has a molecular weight of 204.24 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-4-(hydroxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 122669085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).