1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione

C16H14F3NO2 — CID 22316848

IUPAC1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione
SMILESCc1ccc(C)n1-c1ccc(C(=O)CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO2/c1-10-3-4-11(2)20(10)13-7-5-12(6-8-13)14(21)9-15(22)16(17,18)19/h3-8H,9H2,1-2H3
InChIKeyRZAWPVNZANMVHA-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.80
Rot. Bonds4

About 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione

1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione (PubChem CID 22316848) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione
PubChem CID22316848
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione
SMILESCc1ccc(C)n1-c1ccc(C(=O)CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO2/c1-10-3-4-11(2)20(10)13-7-5-12(6-8-13)14(21)9-15(22)16(17,18)19/h3-8H,9H2,1-2H3
InChIKeyRZAWPVNZANMVHA-UHFFFAOYSA-N
XLogP3.80
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dimethylpyrrol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 2576736
bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone
CID 146425021
europium;tetrakis(4,4,4-trifluoro-1-phenylbutane-1,3-dione)
CID 159123856
1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 20503065
tert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate
CID 21136189
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
CID 11065204
1-[4-(4-butylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 20503209
4,4,4-trifluoro-1-[4-(1,3-oxazol-4-yl)phenyl]butane-1,3-dione
CID 22316772
4-(2,5-dimethylpyrrol-1-yl)-N,N-diethylbenzamide
CID 78777192
4-(2,5-dimethylpyrrol-1-yl)-N-propan-2-ylbenzamide
CID 41360035
4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione
CID 169485801
3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal
CID 169459942

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione (CID 22316848) is 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione is Cc1ccc(C)n1-c1ccc(C(=O)CC(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is RZAWPVNZANMVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c1-10-3-4-11(2)20(10)13-7-5-12(6-8-13)14(21)9-15(22)16(17,18)19/h3-8H,9H2,1-2H3.
What are the key properties of 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 309.29 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 22316848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).