methyl 4,4-difluoro-3,3-dimethylpentanoate

C8H14F2O2 — CID 139022480

IUPACmethyl 4,4-difluoro-3,3-dimethylpentanoate
SMILESCOC(=O)CC(C)(C)C(C)(F)F
InChIInChI=1S/C8H14F2O2/c1-7(2,8(3,9)10)5-6(11)12-4/h5H2,1-4H3
InChIKeyIJXTZHWHIUWQBR-UHFFFAOYSA-N
MW180.19 g/mol
LogP2.23
Rot. Bonds3

About methyl 4,4-difluoro-3,3-dimethylpentanoate

methyl 4,4-difluoro-3,3-dimethylpentanoate (PubChem CID 139022480) has the molecular formula C8H14F2O2 and a molecular weight of 180.19 g/mol. Its IUPAC name is methyl 4,4-difluoro-3,3-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-3,3-dimethylpentanoate
PubChem CID139022480
Molecular FormulaC8H14F2O2
Molecular Weight180.19 g/mol
Exact Mass180.10
IUPAC Namemethyl 4,4-difluoro-3,3-dimethylpentanoate
SMILESCOC(=O)CC(C)(C)C(C)(F)F
InChIInChI=1S/C8H14F2O2/c1-7(2,8(3,9)10)5-6(11)12-4/h5H2,1-4H3
InChIKeyIJXTZHWHIUWQBR-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3,3,4,4-tetramethylhex-5-ynoate
CID 123982611
methyl 3,3,4,4-tetrafluorobutanoate
CID 131228830
methyl 3,3-dimethylpentanoate
CID 3757207
methyl 3-amino-3-chlorobutanoate
CID 174994558
methyl 3-methyl-3-nitrosobutanoate
CID 552574
methyl 3,3-diethoxybutanoate
CID 176648277
dimethyl 2-acetyl-2-methylbutanedioate
CID 131852792
methyl 3,3,5-trimethylhex-4-enoate
CID 22322855
methyl 5-methoxy-3,3-dimethylpentanoate
CID 153309889
methyl 5,5,6,6,6-pentafluoro-3-oxohexanoate
CID 141036944
methyl 3-(2,2-dimethylhydrazinyl)-3-methylbutanoate
CID 547871
methyl 3-formyloxy-3-methylbutanoate
CID 22368434

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-3,3-dimethylpentanoate?
The IUPAC name of methyl 4,4-difluoro-3,3-dimethylpentanoate (CID 139022480) is methyl 4,4-difluoro-3,3-dimethylpentanoate.
What is the SMILES notation for methyl 4,4-difluoro-3,3-dimethylpentanoate?
The canonical SMILES for methyl 4,4-difluoro-3,3-dimethylpentanoate is COC(=O)CC(C)(C)C(C)(F)F.
What is the InChIKey of methyl 4,4-difluoro-3,3-dimethylpentanoate?
The InChIKey is IJXTZHWHIUWQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O2/c1-7(2,8(3,9)10)5-6(11)12-4/h5H2,1-4H3.
What are the key properties of methyl 4,4-difluoro-3,3-dimethylpentanoate?
methyl 4,4-difluoro-3,3-dimethylpentanoate has a molecular weight of 180.19 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-3,3-dimethylpentanoate is sourced from PubChem (CID 139022480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).