2-[difluoro-(3,4,4,4-tetrafluoro-3-methylbutan-2-yl)oxymethyl]-1,1,1,2-tetrafluoro-3-methoxy-3-methylpentane

C13H18F10O2 — CID 88907626

IUPAC2-[difluoro-(3,4,4,4-tetrafluoro-3-methylbutan-2-yl)oxymethyl]-1,1,1,2-tetrafluoro-3-methoxy-3-methylpentane
SMILESCCC(C)(OC)C(F)(C(F)(F)F)C(F)(F)OC(C)C(C)(F)C(F)(F)F
InChIInChI=1S/C13H18F10O2/c1-6-8(3,24-5)10(15,12(19,20)21)13(22,23)25-7(2)9(4,14)11(16,17)18/h7H,6H2,1-5H3
InChIKeyVFRHNJCAGBANRW-UHFFFAOYSA-N
MW396.27 g/mol
LogP5.36
Rot. Bonds7

About 2-[difluoro-(3,4,4,4-tetrafluoro-3-methylbutan-2-yl)oxymethyl]-1,1,1,2-tetrafluoro-3-methoxy-3-methylpentane

2-[difluoro-(3,4,4,4-tetrafluoro-3-methylbutan-2-yl)oxymethyl]-1,1,1,2-tetrafluoro-3-methoxy-3-methylpentane (PubChem CID 88907626) has the molecular formula C13H18F10O2 and a molecular weight of 396.27 g/mol. Its IUPAC name is 2-[difluoro-(3,4,4,4-tetrafluoro-3-methylbutan-2-yl)oxymethyl]-1,1,1,2-tetrafluoro-3-methoxy-3-methylpentane.

Molecular Properties

Compound Name2-[difluoro-(3,4,4,4-tetrafluoro-3-methylbutan-2-yl)oxymethyl]-1,1,1,2-tetrafluoro-3-methoxy-3-methylpentane
PubChem CID88907626
Molecular FormulaC13H18F10O2
Molecular Weight396.27 g/mol
Exact Mass396.11
IUPAC Name2-[difluoro-(3,4,4,4-tetrafluoro-3-methylbutan-2-yl)oxymethyl]-1,1,1,2-tetrafluoro-3-methoxy-3-methylpentane
SMILESCCC(C)(OC)C(F)(C(F)(F)F)C(F)(F)OC(C)C(C)(F)C(F)(F)F
InChIInChI=1S/C13H18F10O2/c1-6-8(3,24-5)10(15,12(19,20)21)13(22,23)25-7(2)9(4,14)11(16,17)18/h7H,6H2,1-5H3
InChIKeyVFRHNJCAGBANRW-UHFFFAOYSA-N
XLogP5.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.27
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(3,4,4,4-tetrafluoro-3-methylbutan-2-yl)oxymethyl]-1,1,1,2-tetrafluoro-3-methoxy-3-methylpentane?
The IUPAC name of 2-[difluoro-(3,4,4,4-tetrafluoro-3-methylbutan-2-yl)oxymethyl]-1,1,1,2-tetrafluoro-3-methoxy-3-methylpentane (CID 88907626) is 2-[difluoro-(3,4,4,4-tetrafluoro-3-methylbutan-2-yl)oxymethyl]-1,1,1,2-tetrafluoro-3-methoxy-3-methylpentane.
What is the SMILES notation for 2-[difluoro-(3,4,4,4-tetrafluoro-3-methylbutan-2-yl)oxymethyl]-1,1,1,2-tetrafluoro-3-methoxy-3-methylpentane?
The canonical SMILES for 2-[difluoro-(3,4,4,4-tetrafluoro-3-methylbutan-2-yl)oxymethyl]-1,1,1,2-tetrafluoro-3-methoxy-3-methylpentane is CCC(C)(OC)C(F)(C(F)(F)F)C(F)(F)OC(C)C(C)(F)C(F)(F)F.
What is the InChIKey of 2-[difluoro-(3,4,4,4-tetrafluoro-3-methylbutan-2-yl)oxymethyl]-1,1,1,2-tetrafluoro-3-methoxy-3-methylpentane?
The InChIKey is VFRHNJCAGBANRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F10O2/c1-6-8(3,24-5)10(15,12(19,20)21)13(22,23)25-7(2)9(4,14)11(16,17)18/h7H,6H2,1-5H3.
What are the key properties of 2-[difluoro-(3,4,4,4-tetrafluoro-3-methylbutan-2-yl)oxymethyl]-1,1,1,2-tetrafluoro-3-methoxy-3-methylpentane?
2-[difluoro-(3,4,4,4-tetrafluoro-3-methylbutan-2-yl)oxymethyl]-1,1,1,2-tetrafluoro-3-methoxy-3-methylpentane has a molecular weight of 396.27 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(3,4,4,4-tetrafluoro-3-methylbutan-2-yl)oxymethyl]-1,1,1,2-tetrafluoro-3-methoxy-3-methylpentane is sourced from PubChem (CID 88907626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).