3,3-difluorobutyl 2,2-dimethylpropanoate

C9H16F2O2 — CID 58568306

IUPAC3,3-difluorobutyl 2,2-dimethylpropanoate
SMILESCC(F)(F)CCOC(=O)C(C)(C)C
InChIInChI=1S/C9H16F2O2/c1-8(2,3)7(12)13-6-5-9(4,10)11/h5-6H2,1-4H3
InChIKeyWPHGFASVVNTLNP-UHFFFAOYSA-N
MW194.22 g/mol
LogP2.62
Rot. Bonds3

About 3,3-difluorobutyl 2,2-dimethylpropanoate

3,3-difluorobutyl 2,2-dimethylpropanoate (PubChem CID 58568306) has the molecular formula C9H16F2O2 and a molecular weight of 194.22 g/mol. Its IUPAC name is 3,3-difluorobutyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3,3-difluorobutyl 2,2-dimethylpropanoate
PubChem CID58568306
Molecular FormulaC9H16F2O2
Molecular Weight194.22 g/mol
Exact Mass194.11
IUPAC Name3,3-difluorobutyl 2,2-dimethylpropanoate
SMILESCC(F)(F)CCOC(=O)C(C)(C)C
InChIInChI=1S/C9H16F2O2/c1-8(2,3)7(12)13-6-5-9(4,10)11/h5-6H2,1-4H3
InChIKeyWPHGFASVVNTLNP-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
3,3,3-trichloropropyl 2,2-dimethylpropanoate
CID 173447472
3,3-difluorobutyl prop-2-enoate
CID 139844098
2-aminooxyethyl 2,2-dimethylpropanoate
CID 130209024
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate
CID 177089265
(3-chloro-3-oxopropyl) 2,2-dimethylpropanoate
CID 135073492
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate
CID 154107632
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 5-O-propan-2-yl 2,2,3,3,4,4-hexafluoropentanedioate
CID 118906556
2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
CID 90159965
3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate
CID 146204225

Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutyl 2,2-dimethylpropanoate?
The IUPAC name of 3,3-difluorobutyl 2,2-dimethylpropanoate (CID 58568306) is 3,3-difluorobutyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3,3-difluorobutyl 2,2-dimethylpropanoate?
The canonical SMILES for 3,3-difluorobutyl 2,2-dimethylpropanoate is CC(F)(F)CCOC(=O)C(C)(C)C.
What is the InChIKey of 3,3-difluorobutyl 2,2-dimethylpropanoate?
The InChIKey is WPHGFASVVNTLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O2/c1-8(2,3)7(12)13-6-5-9(4,10)11/h5-6H2,1-4H3.
What are the key properties of 3,3-difluorobutyl 2,2-dimethylpropanoate?
3,3-difluorobutyl 2,2-dimethylpropanoate has a molecular weight of 194.22 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58568306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).