methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate

C10H8F8O4 — CID 90771270

IUPACmethyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC)C(F)(F)F.COC(=O)C(=C(F)F)C(F)(F)F
InChIInChI=1S/C5H3F5O2.C5H5F3O2/c1-12-4(11)2(3(6)7)5(8,9)10;1-3(4(9)10-2)5(6,7)8/h1H3;1H2,2H3
InChIKeyKHFDSYJKRSMUNX-UHFFFAOYSA-N
MW344.15 g/mol
LogP3.15
Rot. Bonds2

About methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate

methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 90771270) has the molecular formula C10H8F8O4 and a molecular weight of 344.15 g/mol. Its IUPAC name is methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate
PubChem CID90771270
Molecular FormulaC10H8F8O4
Molecular Weight344.15 g/mol
Exact Mass344.03
IUPAC Namemethyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC)C(F)(F)F.COC(=O)C(=C(F)F)C(F)(F)F
InChIInChI=1S/C5H3F5O2.C5H5F3O2/c1-12-4(11)2(3(6)7)5(8,9)10;1-3(4(9)10-2)5(6,7)8/h1H3;1H2,2H3
InChIKeyKHFDSYJKRSMUNX-UHFFFAOYSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-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 (Z)-3-(ethylamino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate
CID 134921007
methyl 3-hydroperoxy-3-methyl-2-methylidenebutanoate
CID 71332855
bis(2-fluoroprop-2-enoyloxy)boranyl 2-fluoroprop-2-enoate;[2-methylprop-2-enoyloxy-[2-(trifluoromethyl)prop-2-enoyloxy]boranyl] 2-(trifluoromethyl)prop-2-enoate
CID 123536496
fluorosulfonyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate
CID 54178845
dimethyl 2-(2,2-dimethylpropanoylamino)-3-(trifluoromethyl)but-2-enedioate
CID 72961643
2-(bromomethyl)-3,3,3-trifluoroprop-1-ene;methyl acetate
CID 75529888
methyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate
CID 15051033
methyl 2-[diethoxyphosphoryl(difluoro)methyl]prop-2-enoate
CID 10778546
dimethyl 2-(difluoromethylidene)propanedioate
CID 23264341
4-methyl-2-(trifluoromethyl)pent-1-en-3-one
CID 90085029
butan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 91457010
methyl (E)-3-fluoro-3-(4-hydroxy-2-methylphenyl)sulfanyl-2-(trifluoromethyl)prop-2-enoate
CID 5367080

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate (CID 90771270) is methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC)C(F)(F)F.COC(=O)C(=C(F)F)C(F)(F)F.
What is the InChIKey of methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is KHFDSYJKRSMUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F5O2.C5H5F3O2/c1-12-4(11)2(3(6)7)5(8,9)10;1-3(4(9)10-2)5(6,7)8/h1H3;1H2,2H3.
What are the key properties of methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate?
methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 344.15 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 90771270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).