1-(1,1-difluoroethoxy)-4-fluoro-3,3-dimethylpentane

C9H17F3O — CID 175617783

IUPAC1-(1,1-difluoroethoxy)-4-fluoro-3,3-dimethylpentane
SMILESCC(F)C(C)(C)CCOC(C)(F)F
InChIInChI=1S/C9H17F3O/c1-7(10)8(2,3)5-6-13-9(4,11)12/h7H,5-6H2,1-4H3
InChIKeyJDQIXDGFYUWGQM-UHFFFAOYSA-N
MW198.23 g/mol
LogP3.39
Rot. Bonds5

About 1-(1,1-difluoroethoxy)-4-fluoro-3,3-dimethylpentane

1-(1,1-difluoroethoxy)-4-fluoro-3,3-dimethylpentane (PubChem CID 175617783) has the molecular formula C9H17F3O and a molecular weight of 198.23 g/mol. Its IUPAC name is 1-(1,1-difluoroethoxy)-4-fluoro-3,3-dimethylpentane.

Molecular Properties

Compound Name1-(1,1-difluoroethoxy)-4-fluoro-3,3-dimethylpentane
PubChem CID175617783
Molecular FormulaC9H17F3O
Molecular Weight198.23 g/mol
Exact Mass198.12
IUPAC Name1-(1,1-difluoroethoxy)-4-fluoro-3,3-dimethylpentane
SMILESCC(F)C(C)(C)CCOC(C)(F)F
InChIInChI=1S/C9H17F3O/c1-7(10)8(2,3)5-6-13-9(4,11)12/h7H,5-6H2,1-4H3
InChIKeyJDQIXDGFYUWGQM-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethoxy)-4-fluoro-3,3-dimethylpentane?
The IUPAC name of 1-(1,1-difluoroethoxy)-4-fluoro-3,3-dimethylpentane (CID 175617783) is 1-(1,1-difluoroethoxy)-4-fluoro-3,3-dimethylpentane.
What is the SMILES notation for 1-(1,1-difluoroethoxy)-4-fluoro-3,3-dimethylpentane?
The canonical SMILES for 1-(1,1-difluoroethoxy)-4-fluoro-3,3-dimethylpentane is CC(F)C(C)(C)CCOC(C)(F)F.
What is the InChIKey of 1-(1,1-difluoroethoxy)-4-fluoro-3,3-dimethylpentane?
The InChIKey is JDQIXDGFYUWGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O/c1-7(10)8(2,3)5-6-13-9(4,11)12/h7H,5-6H2,1-4H3.
What are the key properties of 1-(1,1-difluoroethoxy)-4-fluoro-3,3-dimethylpentane?
1-(1,1-difluoroethoxy)-4-fluoro-3,3-dimethylpentane has a molecular weight of 198.23 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethoxy)-4-fluoro-3,3-dimethylpentane is sourced from PubChem (CID 175617783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).