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

C11H18F2O3 — CID 86690090

IUPACethyl 4,4-difluoro-1-(methoxymethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(COC)CCC(F)(F)CC1
InChIInChI=1S/C11H18F2O3/c1-3-16-9(14)10(8-15-2)4-6-11(12,13)7-5-10/h3-8H2,1-2H3
InChIKeyITTMBBQLXAHQOD-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.39
Rot. Bonds4

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

ethyl 4,4-difluoro-1-(methoxymethyl)cyclohexane-1-carboxylate (PubChem CID 86690090) has the molecular formula C11H18F2O3 and a molecular weight of 236.26 g/mol. Its IUPAC name is ethyl 4,4-difluoro-1-(methoxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-1-(methoxymethyl)cyclohexane-1-carboxylate
PubChem CID86690090
Molecular FormulaC11H18F2O3
Molecular Weight236.26 g/mol
Exact Mass236.12
IUPAC Nameethyl 4,4-difluoro-1-(methoxymethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(COC)CCC(F)(F)CC1
InChIInChI=1S/C11H18F2O3/c1-3-16-9(14)10(8-15-2)4-6-11(12,13)7-5-10/h3-8H2,1-2H3
InChIKeyITTMBBQLXAHQOD-UHFFFAOYSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-1-(methoxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4,4-difluoro-1-(methoxymethyl)cyclohexane-1-carboxylate (CID 86690090) is ethyl 4,4-difluoro-1-(methoxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4,4-difluoro-1-(methoxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4,4-difluoro-1-(methoxymethyl)cyclohexane-1-carboxylate is CCOC(=O)C1(COC)CCC(F)(F)CC1.
What is the InChIKey of ethyl 4,4-difluoro-1-(methoxymethyl)cyclohexane-1-carboxylate?
The InChIKey is ITTMBBQLXAHQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O3/c1-3-16-9(14)10(8-15-2)4-6-11(12,13)7-5-10/h3-8H2,1-2H3.
What are the key properties of ethyl 4,4-difluoro-1-(methoxymethyl)cyclohexane-1-carboxylate?
ethyl 4,4-difluoro-1-(methoxymethyl)cyclohexane-1-carboxylate has a molecular weight of 236.26 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-1-(methoxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 86690090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).