2,2-difluoroethyl 2-methylprop-2-enoate;triethylazanium

C12H24F2NO2+ — CID 157292286

IUPAC2,2-difluoroethyl 2-methylprop-2-enoate;triethylazanium
SMILESC=C(C)C(=O)OCC(F)F.CC[NH+](CC)CC
InChIInChI=1S/C6H8F2O2.C6H15N/c1-4(2)6(9)10-3-5(7)8;1-4-7(5-2)6-3/h5H,1,3H2,2H3;4-6H2,1-3H3/p+1
InChIKeyBAYFGUDPPMQTMQ-UHFFFAOYSA-O
MW252.32 g/mol
LogP1.30
Rot. Bonds6

About 2,2-difluoroethyl 2-methylprop-2-enoate;triethylazanium

2,2-difluoroethyl 2-methylprop-2-enoate;triethylazanium (PubChem CID 157292286) has the molecular formula C12H24F2NO2+ and a molecular weight of 252.32 g/mol. Its IUPAC name is 2,2-difluoroethyl 2-methylprop-2-enoate;triethylazanium.

Molecular Properties

Compound Name2,2-difluoroethyl 2-methylprop-2-enoate;triethylazanium
PubChem CID157292286
Molecular FormulaC12H24F2NO2+
Molecular Weight252.32 g/mol
Exact Mass252.18
IUPAC Name2,2-difluoroethyl 2-methylprop-2-enoate;triethylazanium
SMILESC=C(C)C(=O)OCC(F)F.CC[NH+](CC)CC
InChIInChI=1S/C6H8F2O2.C6H15N/c1-4(2)6(9)10-3-5(7)8;1-4-7(5-2)6-3/h5H,1,3H2,2H3;4-6H2,1-3H3/p+1
InChIKeyBAYFGUDPPMQTMQ-UHFFFAOYSA-O
XLogP1.30
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 2-methylprop-2-enoate;triethylazanium?
The IUPAC name of 2,2-difluoroethyl 2-methylprop-2-enoate;triethylazanium (CID 157292286) is 2,2-difluoroethyl 2-methylprop-2-enoate;triethylazanium.
What is the SMILES notation for 2,2-difluoroethyl 2-methylprop-2-enoate;triethylazanium?
The canonical SMILES for 2,2-difluoroethyl 2-methylprop-2-enoate;triethylazanium is C=C(C)C(=O)OCC(F)F.CC[NH+](CC)CC.
What is the InChIKey of 2,2-difluoroethyl 2-methylprop-2-enoate;triethylazanium?
The InChIKey is BAYFGUDPPMQTMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8F2O2.C6H15N/c1-4(2)6(9)10-3-5(7)8;1-4-7(5-2)6-3/h5H,1,3H2,2H3;4-6H2,1-3H3/p+1.
What are the key properties of 2,2-difluoroethyl 2-methylprop-2-enoate;triethylazanium?
2,2-difluoroethyl 2-methylprop-2-enoate;triethylazanium has a molecular weight of 252.32 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 2-methylprop-2-enoate;triethylazanium is sourced from PubChem (CID 157292286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).