1,1,2-trifluoroethyl 2-methylprop-2-enoate

C6H7F3O2 — CID 23443674

IUPAC1,1,2-trifluoroethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)CF
InChIInChI=1S/C6H7F3O2/c1-4(2)5(10)11-6(8,9)3-7/h1,3H2,2H3
InChIKeyMJYFYGVCLHNRKB-UHFFFAOYSA-N
MW168.11 g/mol
LogP1.67
Rot. Bonds3

About 1,1,2-trifluoroethyl 2-methylprop-2-enoate

1,1,2-trifluoroethyl 2-methylprop-2-enoate (PubChem CID 23443674) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is 1,1,2-trifluoroethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,1,2-trifluoroethyl 2-methylprop-2-enoate
PubChem CID23443674
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name1,1,2-trifluoroethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)CF
InChIInChI=1S/C6H7F3O2/c1-4(2)5(10)11-6(8,9)3-7/h1,3H2,2H3
InChIKeyMJYFYGVCLHNRKB-UHFFFAOYSA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.67
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

CID 9608
CID 9608
CID 76469
CID 76469
CID 83666
CID 83666
CID 123516
CID 123516
CID 549772
CID 549772
CID 123515
CID 123515
CID 162199
CID 162199
CID 21918080
CID 21918080
CID 2782391
CID 2782391
CID 104225
CID 104225
CID 20187999
CID 20187999
CID 21701052
CID 21701052

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoroethyl 2-methylprop-2-enoate?
The IUPAC name of 1,1,2-trifluoroethyl 2-methylprop-2-enoate (CID 23443674) is 1,1,2-trifluoroethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1,1,2-trifluoroethyl 2-methylprop-2-enoate?
The canonical SMILES for 1,1,2-trifluoroethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(F)(F)CF.
What is the InChIKey of 1,1,2-trifluoroethyl 2-methylprop-2-enoate?
The InChIKey is MJYFYGVCLHNRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-4(2)5(10)11-6(8,9)3-7/h1,3H2,2H3.
What are the key properties of 1,1,2-trifluoroethyl 2-methylprop-2-enoate?
1,1,2-trifluoroethyl 2-methylprop-2-enoate has a molecular weight of 168.11 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoroethyl 2-methylprop-2-enoate is sourced from PubChem (CID 23443674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).