methyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate

C12H8F6O2 — CID 134116924

IUPACmethyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1C=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H8F6O2/c1-20-10(19)8-5-3-2-4-7(8)6-9(11(13,14)15)12(16,17)18/h2-6H,1H3
InChIKeyBAQTUTGTZRWOAT-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.98
Rot. Bonds2

About methyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate

methyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate (PubChem CID 134116924) has the molecular formula C12H8F6O2 and a molecular weight of 298.18 g/mol. Its IUPAC name is methyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate
PubChem CID134116924
Molecular FormulaC12H8F6O2
Molecular Weight298.18 g/mol
Exact Mass298.04
IUPAC Namemethyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1C=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H8F6O2/c1-20-10(19)8-5-3-2-4-7(8)6-9(11(13,14)15)12(16,17)18/h2-6H,1H3
InChIKeyBAQTUTGTZRWOAT-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
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methyl 2-(trifluoromethyl)benzoate
CID 2775578
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[(E)-3-oxoprop-1-enyl]benzoate
CID 12656130
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
methyl 2-[(E)-2-(3,4-diethylphenyl)prop-1-enyl]benzoate
CID 70406337
methyl 2-ethenylbenzoate;prop-2-enoic acid
CID 175189023
methyl 2-[(Z)-2-(2-bromophenyl)ethenyl]benzoate
CID 14690852
methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate
CID 139743551
methyl 2-[(E)-2-ethoxyethenyl]benzoate
CID 146567603

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate?
The IUPAC name of methyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate (CID 134116924) is methyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate?
The canonical SMILES for methyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate is COC(=O)c1ccccc1C=C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate?
The InChIKey is BAQTUTGTZRWOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6O2/c1-20-10(19)8-5-3-2-4-7(8)6-9(11(13,14)15)12(16,17)18/h2-6H,1H3.
What are the key properties of methyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate?
methyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate has a molecular weight of 298.18 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate is sourced from PubChem (CID 134116924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).