methyl 4-(difluoromethyl)oxane-4-carboxylate

C8H12F2O3 — CID 165487505

IUPACmethyl 4-(difluoromethyl)oxane-4-carboxylate
SMILESCOC(=O)C1(C(F)F)CCOCC1
InChIInChI=1S/C8H12F2O3/c1-12-7(11)8(6(9)10)2-4-13-5-3-8/h6H,2-5H2,1H3
InChIKeyQPSUYSQFLJDHRQ-UHFFFAOYSA-N
MW194.18 g/mol
LogP1.22
Rot. Bonds2

About methyl 4-(difluoromethyl)oxane-4-carboxylate

methyl 4-(difluoromethyl)oxane-4-carboxylate (PubChem CID 165487505) has the molecular formula C8H12F2O3 and a molecular weight of 194.18 g/mol. Its IUPAC name is methyl 4-(difluoromethyl)oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(difluoromethyl)oxane-4-carboxylate
PubChem CID165487505
Molecular FormulaC8H12F2O3
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Namemethyl 4-(difluoromethyl)oxane-4-carboxylate
SMILESCOC(=O)C1(C(F)F)CCOCC1
InChIInChI=1S/C8H12F2O3/c1-12-7(11)8(6(9)10)2-4-13-5-3-8/h6H,2-5H2,1H3
InChIKeyQPSUYSQFLJDHRQ-UHFFFAOYSA-N
XLogP1.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethyl)oxane-4-carboxylate?
The IUPAC name of methyl 4-(difluoromethyl)oxane-4-carboxylate (CID 165487505) is methyl 4-(difluoromethyl)oxane-4-carboxylate.
What is the SMILES notation for methyl 4-(difluoromethyl)oxane-4-carboxylate?
The canonical SMILES for methyl 4-(difluoromethyl)oxane-4-carboxylate is COC(=O)C1(C(F)F)CCOCC1.
What is the InChIKey of methyl 4-(difluoromethyl)oxane-4-carboxylate?
The InChIKey is QPSUYSQFLJDHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3/c1-12-7(11)8(6(9)10)2-4-13-5-3-8/h6H,2-5H2,1H3.
What are the key properties of methyl 4-(difluoromethyl)oxane-4-carboxylate?
methyl 4-(difluoromethyl)oxane-4-carboxylate has a molecular weight of 194.18 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(difluoromethyl)oxane-4-carboxylate is sourced from PubChem (CID 165487505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).