methyl 4,4-difluoro-3-propyloxane-3-carboxylate

C10H16F2O3 — CID 84788526

IUPACmethyl 4,4-difluoro-3-propyloxane-3-carboxylate
SMILESCCCC1(C(=O)OC)COCCC1(F)F
InChIInChI=1S/C10H16F2O3/c1-3-4-9(8(13)14-2)7-15-6-5-10(9,11)12/h3-7H2,1-2H3
InChIKeyYFHVYSCJYYRLDZ-UHFFFAOYSA-N
MW222.23 g/mol
LogP2.00
Rot. Bonds3

About methyl 4,4-difluoro-3-propyloxane-3-carboxylate

methyl 4,4-difluoro-3-propyloxane-3-carboxylate (PubChem CID 84788526) has the molecular formula C10H16F2O3 and a molecular weight of 222.23 g/mol. Its IUPAC name is methyl 4,4-difluoro-3-propyloxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-3-propyloxane-3-carboxylate
PubChem CID84788526
Molecular FormulaC10H16F2O3
Molecular Weight222.23 g/mol
Exact Mass222.11
IUPAC Namemethyl 4,4-difluoro-3-propyloxane-3-carboxylate
SMILESCCCC1(C(=O)OC)COCCC1(F)F
InChIInChI=1S/C10H16F2O3/c1-3-4-9(8(13)14-2)7-15-6-5-10(9,11)12/h3-7H2,1-2H3
InChIKeyYFHVYSCJYYRLDZ-UHFFFAOYSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-3-propyloxane-3-carboxylate?
The IUPAC name of methyl 4,4-difluoro-3-propyloxane-3-carboxylate (CID 84788526) is methyl 4,4-difluoro-3-propyloxane-3-carboxylate.
What is the SMILES notation for methyl 4,4-difluoro-3-propyloxane-3-carboxylate?
The canonical SMILES for methyl 4,4-difluoro-3-propyloxane-3-carboxylate is CCCC1(C(=O)OC)COCCC1(F)F.
What is the InChIKey of methyl 4,4-difluoro-3-propyloxane-3-carboxylate?
The InChIKey is YFHVYSCJYYRLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O3/c1-3-4-9(8(13)14-2)7-15-6-5-10(9,11)12/h3-7H2,1-2H3.
What are the key properties of methyl 4,4-difluoro-3-propyloxane-3-carboxylate?
methyl 4,4-difluoro-3-propyloxane-3-carboxylate has a molecular weight of 222.23 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-3-propyloxane-3-carboxylate is sourced from PubChem (CID 84788526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).