methyl 2-fluoro-2-(trifluoromethyl)but-3-enoate

C6H6F4O2 — CID 18924168

IUPACmethyl 2-fluoro-2-(trifluoromethyl)but-3-enoate
SMILESC=CC(F)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C6H6F4O2/c1-3-5(7,4(11)12-2)6(8,9)10/h3H,1H2,2H3
InChIKeySCWZQCYKABLDRH-UHFFFAOYSA-N
MW186.10 g/mol
LogP1.62
Rot. Bonds2

About methyl 2-fluoro-2-(trifluoromethyl)but-3-enoate

methyl 2-fluoro-2-(trifluoromethyl)but-3-enoate (PubChem CID 18924168) has the molecular formula C6H6F4O2 and a molecular weight of 186.10 g/mol. Its IUPAC name is methyl 2-fluoro-2-(trifluoromethyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 2-fluoro-2-(trifluoromethyl)but-3-enoate
PubChem CID18924168
Molecular FormulaC6H6F4O2
Molecular Weight186.10 g/mol
Exact Mass186.03
IUPAC Namemethyl 2-fluoro-2-(trifluoromethyl)but-3-enoate
SMILESC=CC(F)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C6H6F4O2/c1-3-5(7,4(11)12-2)6(8,9)10/h3H,1H2,2H3
InChIKeySCWZQCYKABLDRH-UHFFFAOYSA-N
XLogP1.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.10
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-fluoro-2-(trifluoromethyl)but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2,2-bis(hydroxymethyl)but-3-enoate
CID 171905249
methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 13024469
methyl (4R)-4-amino-2,2-difluorohex-5-enoate
CID 146622287
dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
CID 2737119
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid
CID 139815427
methyl 2,2-difluoro-3,3-dihydroxybutanoate
CID 91543242
methyl (3S)-2,2,3-trifluorobutanoate
CID 139504905
methyl (2R)-2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate
CID 26985843
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate
CID 57372807
methyl 2-fluoro-2-methylnon-8-enoate
CID 146260741
methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate
CID 138566994

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-2-(trifluoromethyl)but-3-enoate?
The IUPAC name of methyl 2-fluoro-2-(trifluoromethyl)but-3-enoate (CID 18924168) is methyl 2-fluoro-2-(trifluoromethyl)but-3-enoate.
What is the SMILES notation for methyl 2-fluoro-2-(trifluoromethyl)but-3-enoate?
The canonical SMILES for methyl 2-fluoro-2-(trifluoromethyl)but-3-enoate is C=CC(F)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-fluoro-2-(trifluoromethyl)but-3-enoate?
The InChIKey is SCWZQCYKABLDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F4O2/c1-3-5(7,4(11)12-2)6(8,9)10/h3H,1H2,2H3.
What are the key properties of methyl 2-fluoro-2-(trifluoromethyl)but-3-enoate?
methyl 2-fluoro-2-(trifluoromethyl)but-3-enoate has a molecular weight of 186.10 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-2-(trifluoromethyl)but-3-enoate is sourced from PubChem (CID 18924168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).