3-(1,1-Difluoroethoxymethyl)-3-methylpentane

C9H18F2O — CID 130215674

IUPAC3-(1,1-difluoroethoxymethyl)-3-methylpentane
SMILESCCC(C)(CC)COC(C)(F)F
InChIInChI=1S/C9H18F2O/c1-5-8(3,6-2)7-12-9(4,10)11/h5-7H2,1-4H3
InChIKeyKLRLTGOLCWMKBB-UHFFFAOYSA-N
MW180.24 g/mol
LogP3.70
Rot. Bonds5

About 3-(1,1-Difluoroethoxymethyl)-3-methylpentane

3-(1,1-Difluoroethoxymethyl)-3-methylpentane (PubChem CID 130215674) has the molecular formula C9H18F2O and a molecular weight of 180.24 g/mol. Its IUPAC name is 3-(1,1-difluoroethoxymethyl)-3-methylpentane.

Molecular Properties

Compound Name3-(1,1-Difluoroethoxymethyl)-3-methylpentane
PubChem CID130215674
Molecular FormulaC9H18F2O
Molecular Weight180.24 g/mol
Exact Mass180.13
IUPAC Name3-(1,1-difluoroethoxymethyl)-3-methylpentane
SMILESCCC(C)(CC)COC(C)(F)F
InChIInChI=1S/C9H18F2O/c1-5-8(3,6-2)7-12-9(4,10)11/h5-7H2,1-4H3
InChIKeyKLRLTGOLCWMKBB-UHFFFAOYSA-N
XLogP3.70
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity130

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(1,1-Difluoroethyl)-1,1,3,3-tetrafluoro-2-(fluoromethyl)butoxy]-difluoromethyl]-3-ethyl-2,2,4,4-tetrafluoropentane
CID 57623902
3-[[2-(1,1-Difluoroethyl)-1,1,2,3,3-pentafluorobutoxy]-difluoromethyl]-3-ethyl-2,2,4,4-tetrafluoropentane
CID 57623913
3-Ethyl-1,1,1,5,5,5-hexafluoro-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]pentane
CID 58275076
3,3-Dimethyl-1-(2,2,2-trifluoroethoxy)butane
CID 58279929
(3R)-3-(difluoromethoxymethyl)-2,2-dimethylpentane
CID 58573116
3-(Difluoromethoxymethyl)-2,2-dimethylpentane
CID 58573327
1-Methoxy-2-methyl-2-(2,2,2-trifluoroethoxymethyl)butane
CID 59141564
3-(1,1-Difluoroethyl)-3-[[2-(1,1-difluoroethyl)-2-ethyl-1,1,3,3-tetrafluorobutoxy]-difluoromethyl]-2,2,4,4-tetrafluoropentane
CID 59156988
2,2-Dimethyl-1-(1,1,2,2-tetrafluoroethoxy)butane
CID 88327287
4-(1,1-Difluoroethyl)-4-methyloxane
CID 89513646
3,3-Dimethyl-1-(1,1,1-trifluorobutan-2-yloxy)butane
CID 90864280
3-[[2-(1,1-Difluoroethyl)-1,1,3,3-tetrafluoro-2-(fluoromethyl)butoxy]-difluoromethyl]-3-ethyl-2,2,4,4-tetrafluoropentane;fluoromethane
CID 91477334

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-Difluoroethoxymethyl)-3-methylpentane?
The IUPAC name of 3-(1,1-Difluoroethoxymethyl)-3-methylpentane (CID 130215674) is 3-(1,1-difluoroethoxymethyl)-3-methylpentane.
What is the SMILES notation for 3-(1,1-Difluoroethoxymethyl)-3-methylpentane?
The canonical SMILES for 3-(1,1-Difluoroethoxymethyl)-3-methylpentane is CCC(C)(CC)COC(C)(F)F.
What is the InChIKey of 3-(1,1-Difluoroethoxymethyl)-3-methylpentane?
The InChIKey is KLRLTGOLCWMKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2O/c1-5-8(3,6-2)7-12-9(4,10)11/h5-7H2,1-4H3.
What are the key properties of 3-(1,1-Difluoroethoxymethyl)-3-methylpentane?
3-(1,1-Difluoroethoxymethyl)-3-methylpentane has a molecular weight of 180.24 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-Difluoroethoxymethyl)-3-methylpentane is sourced from PubChem (CID 130215674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).