[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate

C12H11F3O2 — CID 78830809

IUPAC[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
SMILESC/C=C/COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2/c1-2-3-8-17-11(16)9-4-6-10(7-5-9)12(13,14)15/h2-7H,8H2,1H3/b3-2+
InChIKeyPPVYOCDCIMYBGZ-NSCUHMNNSA-N
MW244.21 g/mol
LogP3.44
Rot. Bonds3

About [(E)-but-2-enyl] 4-(trifluoromethyl)benzoate

[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate (PubChem CID 78830809) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is [(E)-but-2-enyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
PubChem CID78830809
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
SMILESC/C=C/COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2/c1-2-3-8-17-11(16)9-4-6-10(7-5-9)12(13,14)15/h2-7H,8H2,1H3/b3-2+
InChIKeyPPVYOCDCIMYBGZ-NSCUHMNNSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-but-2-enyl] benzoate
CID 5352600
[(E)-but-2-enyl] 4-ethoxybenzoate
CID 78830423
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91743836
2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate
CID 162536715
prop-2-ynyl 4-(trifluoromethyl)benzoate
CID 91726246
amino 4-(trifluoromethyl)benzoate
CID 23201930
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
but-2-enyl 1-methylpyridin-1-ium-3-carboxylate
CID 70623864
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 91998712
but-2-enyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate
CID 71971497

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(E)-but-2-enyl] 4-(trifluoromethyl)benzoate (CID 78830809) is [(E)-but-2-enyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(E)-but-2-enyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(E)-but-2-enyl] 4-(trifluoromethyl)benzoate is C/C=C/COC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(E)-but-2-enyl] 4-(trifluoromethyl)benzoate?
The InChIKey is PPVYOCDCIMYBGZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-2-3-8-17-11(16)9-4-6-10(7-5-9)12(13,14)15/h2-7H,8H2,1H3/b3-2+.
What are the key properties of [(E)-but-2-enyl] 4-(trifluoromethyl)benzoate?
[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate has a molecular weight of 244.21 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 78830809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).