[3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate

C14H12F6O3 — CID 129120853

IUPAC[3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccccc1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H12F6O3/c1-8(2)11(21)23-10(9-6-4-3-5-7-9)12(22,13(15,16)17)14(18,19)20/h3-7,10,22H,1H2,2H3
InChIKeyWIHWHVYYHDMMLU-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.70
Rot. Bonds4

About [3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate

[3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate (PubChem CID 129120853) has the molecular formula C14H12F6O3 and a molecular weight of 342.24 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
PubChem CID129120853
Molecular FormulaC14H12F6O3
Molecular Weight342.24 g/mol
Exact Mass342.07
IUPAC Name[3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccccc1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H12F6O3/c1-8(2)11(21)23-10(9-6-4-3-5-7-9)12(22,13(15,16)17)14(18,19)20/h3-7,10,22H,1H2,2H3
InChIKeyWIHWHVYYHDMMLU-UHFFFAOYSA-N
XLogP3.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-4-phenylpentan-2-yl) 2-methylprop-2-enoate
CID 145165282
ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate
CID 22590329
(1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate
CID 174771336
bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate
CID 89393334
(1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride
CID 173341701
[1-(3,4-dihydroxyphenyl)-2,2,2-trifluoroethyl] 2-methylprop-2-enoate
CID 170414585
1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
1-phenyldecyl 2-methylprop-2-enoate
CID 140764423
(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
CID 70388318
1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate
CID 175128575
tert-butyl (2,2,2-trifluoro-1-phenylethyl) carbonate;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
CID 118686428
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate?
The IUPAC name of [3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate (CID 129120853) is [3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(c1ccccc1)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate?
The InChIKey is WIHWHVYYHDMMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6O3/c1-8(2)11(21)23-10(9-6-4-3-5-7-9)12(22,13(15,16)17)14(18,19)20/h3-7,10,22H,1H2,2H3.
What are the key properties of [3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate?
[3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate has a molecular weight of 342.24 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129120853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).