(E)-1-(1H-pyrrol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C14H10F3NO — CID 127035960

IUPAC(E)-1-(1H-pyrrol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc[nH]1
InChIInChI=1S/C14H10F3NO/c15-14(16,17)11-6-3-10(4-7-11)5-8-13(19)12-2-1-9-18-12/h1-9,18H/b8-5+
InChIKeyJJXUWBKQGUEEIM-VMPITWQZSA-N
MW265.23 g/mol
LogP3.93
Rot. Bonds3

About (E)-1-(1H-pyrrol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(1H-pyrrol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 127035960) has the molecular formula C14H10F3NO and a molecular weight of 265.23 g/mol. Its IUPAC name is (E)-1-(1H-pyrrol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1H-pyrrol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID127035960
Molecular FormulaC14H10F3NO
Molecular Weight265.23 g/mol
Exact Mass265.07
IUPAC Name(E)-1-(1H-pyrrol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc[nH]1
InChIInChI=1S/C14H10F3NO/c15-14(16,17)11-6-3-10(4-7-11)5-8-13(19)12-2-1-9-18-12/h1-9,18H/b8-5+
InChIKeyJJXUWBKQGUEEIM-VMPITWQZSA-N
XLogP3.93
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Acetylpyrrole
CID 14079
2-Propionylpyrrole
CID 61260
Phenyl(1H-pyrrol-2-YL)methanone
CID 24370
N-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 1489242
Indole-4,7-dione
CID 152300
N-methyl-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide
CID 16110287
N-phenyl-1H-pyrrole-2-carboxamide
CID 899774
N-benzyl-1H-pyrrole-2-carboxamide
CID 11019886
N-benzyl-N-methyl-1H-pyrrole-2-carboxamide
CID 11085165
N-2-phenylethyl-1H-pyrrole-2-carboxamide
CID 16110286
N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide
CID 16110288
N-((4-Methylphenyl)methyl)-1H-pyrrole-2-carboxamide
CID 1489245

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1H-pyrrol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1H-pyrrol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 127035960) is (E)-1-(1H-pyrrol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1H-pyrrol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1H-pyrrol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc[nH]1.
What is the InChIKey of (E)-1-(1H-pyrrol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is JJXUWBKQGUEEIM-VMPITWQZSA-N. The full InChI is InChI=1S/C14H10F3NO/c15-14(16,17)11-6-3-10(4-7-11)5-8-13(19)12-2-1-9-18-12/h1-9,18H/b8-5+.
What are the key properties of (E)-1-(1H-pyrrol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(1H-pyrrol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 265.23 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1H-pyrrol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 127035960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).