2-(trifluoromethyl)prop-2-enoate

C4H2F3O2- — CID 7023093

IUPAC2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)[O-])C(F)(F)F
InChIInChI=1S/C4H3F3O2/c1-2(3(8)9)4(5,6)7/h1H2,(H,8,9)/p-1
InChIKeyVLSRKCIBHNJFHA-UHFFFAOYSA-M
MW139.05 g/mol
LogP-0.15
Rot. Bonds1

About 2-(trifluoromethyl)prop-2-enoate

2-(trifluoromethyl)prop-2-enoate (PubChem CID 7023093) has the molecular formula C4H2F3O2- and a molecular weight of 139.05 g/mol. Its IUPAC name is 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name2-(trifluoromethyl)prop-2-enoate
PubChem CID7023093
Molecular FormulaC4H2F3O2-
Molecular Weight139.05 g/mol
Exact Mass139.00
IUPAC Name2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)[O-])C(F)(F)F
InChIInChI=1S/C4H3F3O2/c1-2(3(8)9)4(5,6)7/h1H2,(H,8,9)/p-1
InChIKeyVLSRKCIBHNJFHA-UHFFFAOYSA-M
XLogP-0.15
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.05
LogP ≤ 5-0.15
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

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CID 140236478
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CID 141294123
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CID 143067074
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CID 146437740
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CID 149232717
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CID 155125941
CID 155125941

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of 2-(trifluoromethyl)prop-2-enoate (CID 7023093) is 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)[O-])C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is VLSRKCIBHNJFHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H3F3O2/c1-2(3(8)9)4(5,6)7/h1H2,(H,8,9)/p-1.
What are the key properties of 2-(trifluoromethyl)prop-2-enoate?
2-(trifluoromethyl)prop-2-enoate has a molecular weight of 139.05 g/mol, XLogP of -0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 7023093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).