propyl 2,2-difluorobutanoate

C7H12F2O2 — CID 88537819

IUPACpropyl 2,2-difluorobutanoate
SMILESCCCOC(=O)C(F)(F)CC
InChIInChI=1S/C7H12F2O2/c1-3-5-11-6(10)7(8,9)4-2/h3-5H2,1-2H3
InChIKeyHZEITKVKJHQLJL-UHFFFAOYSA-N
MW166.17 g/mol
LogP1.98
Rot. Bonds4

About propyl 2,2-difluorobutanoate

propyl 2,2-difluorobutanoate (PubChem CID 88537819) has the molecular formula C7H12F2O2 and a molecular weight of 166.17 g/mol. Its IUPAC name is propyl 2,2-difluorobutanoate.

Molecular Properties

Compound Namepropyl 2,2-difluorobutanoate
PubChem CID88537819
Molecular FormulaC7H12F2O2
Molecular Weight166.17 g/mol
Exact Mass166.08
IUPAC Namepropyl 2,2-difluorobutanoate
SMILESCCCOC(=O)C(F)(F)CC
InChIInChI=1S/C7H12F2O2/c1-3-5-11-6(10)7(8,9)4-2/h3-5H2,1-2H3
InChIKeyHZEITKVKJHQLJL-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate
CID 88573524
propyl (2S)-2-amino-2-methylbutanoate
CID 92977098
azane;propyl 2,2-dipropylpentanoate
CID 87112478
propyl 2,2,4-trifluoro-3-oxobutanoate
CID 87974740
propyl 2,2-diethyl-3-oxobutanoate
CID 20810011
propyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate
CID 141447720
(3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate
CID 118257805
propyl 2-amino-2-methylpropanoate;hydrochloride
CID 134284248
propyl 2,2-difluoro-2-methoxysulfonylacetate
CID 58070631
1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
CID 166951365
propyl 2-methyl-2-(methylamino)butanoate
CID 88573516
propan-1-ol;propyl 3,3,3-trifluoropropyl carbonate
CID 162162054

Frequently Asked Questions

What is the IUPAC name of propyl 2,2-difluorobutanoate?
The IUPAC name of propyl 2,2-difluorobutanoate (CID 88537819) is propyl 2,2-difluorobutanoate.
What is the SMILES notation for propyl 2,2-difluorobutanoate?
The canonical SMILES for propyl 2,2-difluorobutanoate is CCCOC(=O)C(F)(F)CC.
What is the InChIKey of propyl 2,2-difluorobutanoate?
The InChIKey is HZEITKVKJHQLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O2/c1-3-5-11-6(10)7(8,9)4-2/h3-5H2,1-2H3.
What are the key properties of propyl 2,2-difluorobutanoate?
propyl 2,2-difluorobutanoate has a molecular weight of 166.17 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,2-difluorobutanoate is sourced from PubChem (CID 88537819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).