dimethyl 1,4-bis(difluoromethyl)cyclohexane-1,4-dicarboxylate

C12H16F4O4 — CID 15656319

IUPACdimethyl 1,4-bis(difluoromethyl)cyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1(C(F)F)CCC(C(=O)OC)(C(F)F)CC1
InChIInChI=1S/C12H16F4O4/c1-19-9(17)11(7(13)14)3-5-12(6-4-11,8(15)16)10(18)20-2/h7-8H,3-6H2,1-2H3
InChIKeyQMYMFKGSCSFNHK-UHFFFAOYSA-N
MW300.25 g/mol
LogP2.41
Rot. Bonds4

About dimethyl 1,4-bis(difluoromethyl)cyclohexane-1,4-dicarboxylate

dimethyl 1,4-bis(difluoromethyl)cyclohexane-1,4-dicarboxylate (PubChem CID 15656319) has the molecular formula C12H16F4O4 and a molecular weight of 300.25 g/mol. Its IUPAC name is dimethyl 1,4-bis(difluoromethyl)cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-bis(difluoromethyl)cyclohexane-1,4-dicarboxylate
PubChem CID15656319
Molecular FormulaC12H16F4O4
Molecular Weight300.25 g/mol
Exact Mass300.10
IUPAC Namedimethyl 1,4-bis(difluoromethyl)cyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1(C(F)F)CCC(C(=O)OC)(C(F)F)CC1
InChIInChI=1S/C12H16F4O4/c1-19-9(17)11(7(13)14)3-5-12(6-4-11,8(15)16)10(18)20-2/h7-8H,3-6H2,1-2H3
InChIKeyQMYMFKGSCSFNHK-UHFFFAOYSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-bis(difluoromethyl)cyclohexane-1,4-dicarboxylate?
The IUPAC name of dimethyl 1,4-bis(difluoromethyl)cyclohexane-1,4-dicarboxylate (CID 15656319) is dimethyl 1,4-bis(difluoromethyl)cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-bis(difluoromethyl)cyclohexane-1,4-dicarboxylate?
The canonical SMILES for dimethyl 1,4-bis(difluoromethyl)cyclohexane-1,4-dicarboxylate is COC(=O)C1(C(F)F)CCC(C(=O)OC)(C(F)F)CC1.
What is the InChIKey of dimethyl 1,4-bis(difluoromethyl)cyclohexane-1,4-dicarboxylate?
The InChIKey is QMYMFKGSCSFNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4O4/c1-19-9(17)11(7(13)14)3-5-12(6-4-11,8(15)16)10(18)20-2/h7-8H,3-6H2,1-2H3.
What are the key properties of dimethyl 1,4-bis(difluoromethyl)cyclohexane-1,4-dicarboxylate?
dimethyl 1,4-bis(difluoromethyl)cyclohexane-1,4-dicarboxylate has a molecular weight of 300.25 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-bis(difluoromethyl)cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 15656319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).