3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)-2-methyloxetane

C14H14F14O3 — CID 139966731

IUPAC3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)-2-methyloxetane
SMILESCC1OCC1(COCC(F)(F)C(F)(F)C(F)(F)F)COCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F14O3/c1-7-8(4-31-7,2-29-5-9(15,16)11(19,20)13(23,24)25)3-30-6-10(17,18)12(21,22)14(26,27)28/h7H,2-6H2,1H3
InChIKeyMDCPVHQTANRCRW-UHFFFAOYSA-N
MW496.24 g/mol
LogP5.09
Rot. Bonds10

About 3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)-2-methyloxetane

3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)-2-methyloxetane (PubChem CID 139966731) has the molecular formula C14H14F14O3 and a molecular weight of 496.24 g/mol. Its IUPAC name is 3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)-2-methyloxetane.

Molecular Properties

Compound Name3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)-2-methyloxetane
PubChem CID139966731
Molecular FormulaC14H14F14O3
Molecular Weight496.24 g/mol
Exact Mass496.07
IUPAC Name3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)-2-methyloxetane
SMILESCC1OCC1(COCC(F)(F)C(F)(F)C(F)(F)F)COCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F14O3/c1-7-8(4-31-7,2-29-5-9(15,16)11(19,20)13(23,24)25)3-30-6-10(17,18)12(21,22)14(26,27)28/h7H,2-6H2,1H3
InChIKeyMDCPVHQTANRCRW-UHFFFAOYSA-N
XLogP5.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.24
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)-2-methyloxetane?
The IUPAC name of 3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)-2-methyloxetane (CID 139966731) is 3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)-2-methyloxetane.
What is the SMILES notation for 3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)-2-methyloxetane?
The canonical SMILES for 3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)-2-methyloxetane is CC1OCC1(COCC(F)(F)C(F)(F)C(F)(F)F)COCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)-2-methyloxetane?
The InChIKey is MDCPVHQTANRCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F14O3/c1-7-8(4-31-7,2-29-5-9(15,16)11(19,20)13(23,24)25)3-30-6-10(17,18)12(21,22)14(26,27)28/h7H,2-6H2,1H3.
What are the key properties of 3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)-2-methyloxetane?
3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)-2-methyloxetane has a molecular weight of 496.24 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2,2,3,3,4,4,4-heptafluorobutoxymethyl)-2-methyloxetane is sourced from PubChem (CID 139966731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).