bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate

C19H14F6O2 — CID 89393334

IUPACbis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14F6O2/c1-11(2)17(26)27-16(12-5-3-7-14(9-12)18(20,21)22)13-6-4-8-15(10-13)19(23,24)25/h3-10,16H,1H2,2H3
InChIKeyCMDIAEONYXTEOA-UHFFFAOYSA-N
MW388.31 g/mol
LogP5.93
Rot. Bonds4

About bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate

bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate (PubChem CID 89393334) has the molecular formula C19H14F6O2 and a molecular weight of 388.31 g/mol. Its IUPAC name is bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate
PubChem CID89393334
Molecular FormulaC19H14F6O2
Molecular Weight388.31 g/mol
Exact Mass388.09
IUPAC Namebis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14F6O2/c1-11(2)17(26)27-16(12-5-3-7-14(9-12)18(20,21)22)13-6-4-8-15(10-13)19(23,24)25/h3-10,16H,1H2,2H3
InChIKeyCMDIAEONYXTEOA-UHFFFAOYSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.93
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

[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
[(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate
CID 89393374
3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one
CID 71379717
1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343
2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 79190473
(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206817
[(3-fluoro-4-methoxyphenyl)-phenylmethyl] 2-methylprop-2-enoate
CID 122698695
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 124574091
[(2-chlorophenyl)-(3-methylphenyl)methyl] 2-methylprop-2-enoate
CID 90102103
azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate
CID 173385554
[3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
CID 129120853
1-(2-methyl-1-nitrosopropyl)-3-(trifluoromethyl)benzene
CID 123680621

Frequently Asked Questions

What is the IUPAC name of bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate (CID 89393334) is bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is CMDIAEONYXTEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6O2/c1-11(2)17(26)27-16(12-5-3-7-14(9-12)18(20,21)22)13-6-4-8-15(10-13)19(23,24)25/h3-10,16H,1H2,2H3.
What are the key properties of bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate?
bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 388.31 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 89393334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).