methyl 4,4-difluorocyclohexane-1-carboxylate

C8H12F2O2 — CID 14365661

IUPACmethyl 4,4-difluorocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C8H12F2O2/c1-12-7(11)6-2-4-8(9,10)5-3-6/h6H,2-5H2,1H3
InChIKeyXHYGYNWRARNCHL-UHFFFAOYSA-N
MW178.18 g/mol
LogP1.98
Rot. Bonds1

About methyl 4,4-difluorocyclohexane-1-carboxylate

methyl 4,4-difluorocyclohexane-1-carboxylate (PubChem CID 14365661) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is methyl 4,4-difluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-difluorocyclohexane-1-carboxylate
PubChem CID14365661
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Namemethyl 4,4-difluorocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C8H12F2O2/c1-12-7(11)6-2-4-8(9,10)5-3-6/h6H,2-5H2,1H3
InChIKeyXHYGYNWRARNCHL-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluorocyclohexane-1-carboxylate?
The IUPAC name of methyl 4,4-difluorocyclohexane-1-carboxylate (CID 14365661) is methyl 4,4-difluorocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4,4-difluorocyclohexane-1-carboxylate?
The canonical SMILES for methyl 4,4-difluorocyclohexane-1-carboxylate is COC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of methyl 4,4-difluorocyclohexane-1-carboxylate?
The InChIKey is XHYGYNWRARNCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-12-7(11)6-2-4-8(9,10)5-3-6/h6H,2-5H2,1H3.
What are the key properties of methyl 4,4-difluorocyclohexane-1-carboxylate?
methyl 4,4-difluorocyclohexane-1-carboxylate has a molecular weight of 178.18 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluorocyclohexane-1-carboxylate is sourced from PubChem (CID 14365661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).