dimethyl 1-fluorocyclohexane-1,4-dicarboxylate

C10H15FO4 — CID 118208082

IUPACdimethyl 1-fluorocyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1CCC(F)(C(=O)OC)CC1
InChIInChI=1S/C10H15FO4/c1-14-8(12)7-3-5-10(11,6-4-7)9(13)15-2/h7H,3-6H2,1-2H3
InChIKeyPXSQAWHTDZNOHD-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.23
Rot. Bonds2

About dimethyl 1-fluorocyclohexane-1,4-dicarboxylate

dimethyl 1-fluorocyclohexane-1,4-dicarboxylate (PubChem CID 118208082) has the molecular formula C10H15FO4 and a molecular weight of 218.22 g/mol. Its IUPAC name is dimethyl 1-fluorocyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-fluorocyclohexane-1,4-dicarboxylate
PubChem CID118208082
Molecular FormulaC10H15FO4
Molecular Weight218.22 g/mol
Exact Mass218.10
IUPAC Namedimethyl 1-fluorocyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1CCC(F)(C(=O)OC)CC1
InChIInChI=1S/C10H15FO4/c1-14-8(12)7-3-5-10(11,6-4-7)9(13)15-2/h7H,3-6H2,1-2H3
InChIKeyPXSQAWHTDZNOHD-UHFFFAOYSA-N
XLogP1.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-fluorocyclohexane-1,4-dicarboxylate?
The IUPAC name of dimethyl 1-fluorocyclohexane-1,4-dicarboxylate (CID 118208082) is dimethyl 1-fluorocyclohexane-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-fluorocyclohexane-1,4-dicarboxylate?
The canonical SMILES for dimethyl 1-fluorocyclohexane-1,4-dicarboxylate is COC(=O)C1CCC(F)(C(=O)OC)CC1.
What is the InChIKey of dimethyl 1-fluorocyclohexane-1,4-dicarboxylate?
The InChIKey is PXSQAWHTDZNOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO4/c1-14-8(12)7-3-5-10(11,6-4-7)9(13)15-2/h7H,3-6H2,1-2H3.
What are the key properties of dimethyl 1-fluorocyclohexane-1,4-dicarboxylate?
dimethyl 1-fluorocyclohexane-1,4-dicarboxylate has a molecular weight of 218.22 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-fluorocyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 118208082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).