[(E)-3-phenylprop-2-enyl] 4-(trifluoromethyl)benzoate

C17H13F3O2 — CID 5374334

IUPAC[(E)-3-phenylprop-2-enyl] 4-(trifluoromethyl)benzoate
SMILESO=C(OC/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3O2/c18-17(19,20)15-10-8-14(9-11-15)16(21)22-12-4-7-13-5-2-1-3-6-13/h1-11H,12H2/b7-4+
InChIKeyMHIBLXRLSXIFOQ-QPJJXVBHSA-N
MW306.28 g/mol
LogP4.58
Rot. Bonds4

About [(E)-3-phenylprop-2-enyl] 4-(trifluoromethyl)benzoate

[(E)-3-phenylprop-2-enyl] 4-(trifluoromethyl)benzoate (PubChem CID 5374334) has the molecular formula C17H13F3O2 and a molecular weight of 306.28 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 4-(trifluoromethyl)benzoate
PubChem CID5374334
Molecular FormulaC17H13F3O2
Molecular Weight306.28 g/mol
Exact Mass306.09
IUPAC Name[(E)-3-phenylprop-2-enyl] 4-(trifluoromethyl)benzoate
SMILESO=C(OC/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3O2/c18-17(19,20)15-10-8-14(9-11-15)16(21)22-12-4-7-13-5-2-1-3-6-13/h1-11H,12H2/b7-4+
InChIKeyMHIBLXRLSXIFOQ-QPJJXVBHSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 2345
CID 2345
CID 5273469
CID 5273469
CID 7150
CID 7150
CID 8441
CID 8441
CID 8698
CID 8698
CID 22932
CID 22932
CID 23235
CID 23235
CID 16846
CID 16846
CID 7194
CID 7194
CID 60999
CID 60999
CID 5367706
CID 5367706
CID 21265
CID 21265

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 4-(trifluoromethyl)benzoate (CID 5374334) is [(E)-3-phenylprop-2-enyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 4-(trifluoromethyl)benzoate is O=C(OC/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 4-(trifluoromethyl)benzoate?
The InChIKey is MHIBLXRLSXIFOQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H13F3O2/c18-17(19,20)15-10-8-14(9-11-15)16(21)22-12-4-7-13-5-2-1-3-6-13/h1-11H,12H2/b7-4+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 4-(trifluoromethyl)benzoate?
[(E)-3-phenylprop-2-enyl] 4-(trifluoromethyl)benzoate has a molecular weight of 306.28 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 5374334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).