3,3-difluorobutyl prop-2-enoate

C7H10F2O2 — CID 139844098

IUPAC3,3-difluorobutyl prop-2-enoate
SMILESC=CC(=O)OCCC(C)(F)F
InChIInChI=1S/C7H10F2O2/c1-3-6(10)11-5-4-7(2,8)9/h3H,1,4-5H2,2H3
InChIKeyCRPKFYGPXGDHQI-UHFFFAOYSA-N
MW164.15 g/mol
LogP1.76
Rot. Bonds4

About 3,3-difluorobutyl prop-2-enoate

3,3-difluorobutyl prop-2-enoate (PubChem CID 139844098) has the molecular formula C7H10F2O2 and a molecular weight of 164.15 g/mol. Its IUPAC name is 3,3-difluorobutyl prop-2-enoate.

Molecular Properties

Compound Name3,3-difluorobutyl prop-2-enoate
PubChem CID139844098
Molecular FormulaC7H10F2O2
Molecular Weight164.15 g/mol
Exact Mass164.06
IUPAC Name3,3-difluorobutyl prop-2-enoate
SMILESC=CC(=O)OCCC(C)(F)F
InChIInChI=1S/C7H10F2O2/c1-3-6(10)11-5-4-7(2,8)9/h3H,1,4-5H2,2H3
InChIKeyCRPKFYGPXGDHQI-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.15
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
(3-hydroxy-3-methylpentyl) prop-2-enoate
CID 54291142
3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate
CID 87121766
3,3,5-trimethylhexyl prop-2-enoate
CID 22633706
4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate
CID 88573928
2-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)-3-(2-prop-2-enoyloxyethoxymethyl)butoxy]ethoxy]ethyl prop-2-enoate
CID 176764617
(4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate
CID 18739244
(3,3-dimethoxy-3-silylpropyl) prop-2-enoate
CID 123621094
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
3,3-difluorobutyl 2,2-dimethylpropanoate
CID 58568306
2-fluoroethyl prop-2-enoate;fluoromethyl prop-2-enoate
CID 160659277
(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-8-prop-2-enoyloxyoctyl) prop-2-enoate
CID 175891344

Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutyl prop-2-enoate?
The IUPAC name of 3,3-difluorobutyl prop-2-enoate (CID 139844098) is 3,3-difluorobutyl prop-2-enoate.
What is the SMILES notation for 3,3-difluorobutyl prop-2-enoate?
The canonical SMILES for 3,3-difluorobutyl prop-2-enoate is C=CC(=O)OCCC(C)(F)F.
What is the InChIKey of 3,3-difluorobutyl prop-2-enoate?
The InChIKey is CRPKFYGPXGDHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O2/c1-3-6(10)11-5-4-7(2,8)9/h3H,1,4-5H2,2H3.
What are the key properties of 3,3-difluorobutyl prop-2-enoate?
3,3-difluorobutyl prop-2-enoate has a molecular weight of 164.15 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutyl prop-2-enoate is sourced from PubChem (CID 139844098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).