1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethane-1,2-dione

C14H9BrF3NO2 — CID 59772667

IUPAC1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)c1ccn(CC(F)(F)F)c1)c1cccc(Br)c1
InChIInChI=1S/C14H9BrF3NO2/c15-11-3-1-2-9(6-11)12(20)13(21)10-4-5-19(7-10)8-14(16,17)18/h1-7H,8H2
InChIKeyHMOAXMJBVIMBIY-UHFFFAOYSA-N
MW360.13 g/mol
LogP3.88
Rot. Bonds4

About 1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethane-1,2-dione

1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethane-1,2-dione (PubChem CID 59772667) has the molecular formula C14H9BrF3NO2 and a molecular weight of 360.13 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethane-1,2-dione
PubChem CID59772667
Molecular FormulaC14H9BrF3NO2
Molecular Weight360.13 g/mol
Exact Mass358.98
IUPAC Name1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)c1ccn(CC(F)(F)F)c1)c1cccc(Br)c1
InChIInChI=1S/C14H9BrF3NO2/c15-11-3-1-2-9(6-11)12(20)13(21)10-4-5-19(7-10)8-14(16,17)18/h1-7H,8H2
InChIKeyHMOAXMJBVIMBIY-UHFFFAOYSA-N
XLogP3.88
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.13
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethane-1,2-dione (CID 59772667) is 1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethane-1,2-dione is O=C(C(=O)c1ccn(CC(F)(F)F)c1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethane-1,2-dione?
The InChIKey is HMOAXMJBVIMBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3NO2/c15-11-3-1-2-9(6-11)12(20)13(21)10-4-5-19(7-10)8-14(16,17)18/h1-7H,8H2.
What are the key properties of 1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethane-1,2-dione?
1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethane-1,2-dione has a molecular weight of 360.13 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 59772667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).