2-(difluoromethoxy)-3-fluoro-5-methylheptane

C9H17F3O — CID 89331399

IUPAC2-(difluoromethoxy)-3-fluoro-5-methylheptane
SMILESCCC(C)CC(F)C(C)OC(F)F
InChIInChI=1S/C9H17F3O/c1-4-6(2)5-8(10)7(3)13-9(11)12/h6-9H,4-5H2,1-3H3
InChIKeyLFRAWAYEZVVFTA-UHFFFAOYSA-N
MW198.23 g/mol
LogP3.39
Rot. Bonds6

About 2-(difluoromethoxy)-3-fluoro-5-methylheptane

2-(difluoromethoxy)-3-fluoro-5-methylheptane (PubChem CID 89331399) has the molecular formula C9H17F3O and a molecular weight of 198.23 g/mol. Its IUPAC name is 2-(difluoromethoxy)-3-fluoro-5-methylheptane.

Molecular Properties

Compound Name2-(difluoromethoxy)-3-fluoro-5-methylheptane
PubChem CID89331399
Molecular FormulaC9H17F3O
Molecular Weight198.23 g/mol
Exact Mass198.12
IUPAC Name2-(difluoromethoxy)-3-fluoro-5-methylheptane
SMILESCCC(C)CC(F)C(C)OC(F)F
InChIInChI=1S/C9H17F3O/c1-4-6(2)5-8(10)7(3)13-9(11)12/h6-9H,4-5H2,1-3H3
InChIKeyLFRAWAYEZVVFTA-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
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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Related Compounds

Perfluorohexylethyl dimethylbutyl ether
CID 10874009
3-Methoxy-4-methylheptane
CID 89207464
3-[(1-Methylethoxy)methyl]heptane
CID 3023970
(2R)-1,1,1-trifluoro-4-propylheptan-2-ol
CID 18396351
(2R)-5-ethyl-1,1,1-trifluoroheptan-2-ol
CID 18396352
1-(Difluoromethoxy)-4-methylcyclohexane
CID 18710872
1-Methoxy-2-(trifluoromethyl)cyclohexane
CID 18725568
1,1,1-Trifluoro-4-propylheptan-2-ol
CID 19598542
5-Ethyl-1,1,1-trifluoroheptan-2-ol
CID 19598544
4,5-Bis(1,1-difluoroethyl)-2,3,3-trifluoro-2-(trifluoromethyl)oxolane
CID 20738948
2,5-Diethyl-3-(trifluoromethyl)oxolane
CID 20771105
1-Methyl-4-(2,2,2-trifluoroethoxy)cyclohexane
CID 21137277

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-3-fluoro-5-methylheptane?
The IUPAC name of 2-(difluoromethoxy)-3-fluoro-5-methylheptane (CID 89331399) is 2-(difluoromethoxy)-3-fluoro-5-methylheptane.
What is the SMILES notation for 2-(difluoromethoxy)-3-fluoro-5-methylheptane?
The canonical SMILES for 2-(difluoromethoxy)-3-fluoro-5-methylheptane is CCC(C)CC(F)C(C)OC(F)F.
What is the InChIKey of 2-(difluoromethoxy)-3-fluoro-5-methylheptane?
The InChIKey is LFRAWAYEZVVFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O/c1-4-6(2)5-8(10)7(3)13-9(11)12/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-(difluoromethoxy)-3-fluoro-5-methylheptane?
2-(difluoromethoxy)-3-fluoro-5-methylheptane has a molecular weight of 198.23 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-3-fluoro-5-methylheptane is sourced from PubChem (CID 89331399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).