3-[3-bromo-5-(trifluoromethyl)phenyl]-4-chloropyrrolidine-2,5-dione

C11H6BrClF3NO2 — CID 106695089

IUPAC3-[3-bromo-5-(trifluoromethyl)phenyl]-4-chloropyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(c2cc(Br)cc(C(F)(F)F)c2)C1Cl
InChIInChI=1S/C11H6BrClF3NO2/c12-6-2-4(1-5(3-6)11(14,15)16)7-8(13)10(19)17-9(7)18/h1-3,7-8H,(H,17,18,19)
InChIKeyUPPVDWMKBVTPOM-UHFFFAOYSA-N
MW356.53 g/mol
LogP2.82
Rot. Bonds1

About 3-[3-bromo-5-(trifluoromethyl)phenyl]-4-chloropyrrolidine-2,5-dione

3-[3-bromo-5-(trifluoromethyl)phenyl]-4-chloropyrrolidine-2,5-dione (PubChem CID 106695089) has the molecular formula C11H6BrClF3NO2 and a molecular weight of 356.53 g/mol. Its IUPAC name is 3-[3-bromo-5-(trifluoromethyl)phenyl]-4-chloropyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[3-bromo-5-(trifluoromethyl)phenyl]-4-chloropyrrolidine-2,5-dione
PubChem CID106695089
Molecular FormulaC11H6BrClF3NO2
Molecular Weight356.53 g/mol
Exact Mass354.92
IUPAC Name3-[3-bromo-5-(trifluoromethyl)phenyl]-4-chloropyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(c2cc(Br)cc(C(F)(F)F)c2)C1Cl
InChIInChI=1S/C11H6BrClF3NO2/c12-6-2-4(1-5(3-6)11(14,15)16)7-8(13)10(19)17-9(7)18/h1-3,7-8H,(H,17,18,19)
InChIKeyUPPVDWMKBVTPOM-UHFFFAOYSA-N
XLogP2.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 106694890
(4R)-4-[3-bromo-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171185109
(2S)-2-[3-bromo-5-(trifluoromethyl)phenyl]azetidine
CID 131505510
9-[3-bromo-5-(trifluoromethyl)phenyl]-9H-fluorene
CID 174538967
3-chloro-4-(2-chloro-4-fluorophenyl)pyrrolidine-2,5-dione
CID 106695023
(3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]morpholine
CID 171193208
3-bromo-5-(trifluoromethyl)benzenesulfonyl chloride
CID 2778610
3-chloro-4-(3-propan-2-ylphenyl)pyrrolidine-2,5-dione
CID 106694989
3-chloro-4-(2-chlorophenyl)pyrrolidine-2,5-dione
CID 106694974
3-(2-bromo-3-chlorophenyl)-4-chloropyrrolidine-2,5-dione
CID 106695184
2-[3-bromo-5-(trifluoromethyl)phenyl]propan-2-amine
CID 117111932
3-chloro-4-(5-fluoro-2-methylphenyl)pyrrolidine-2,5-dione
CID 106695025

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(trifluoromethyl)phenyl]-4-chloropyrrolidine-2,5-dione?
The IUPAC name of 3-[3-bromo-5-(trifluoromethyl)phenyl]-4-chloropyrrolidine-2,5-dione (CID 106695089) is 3-[3-bromo-5-(trifluoromethyl)phenyl]-4-chloropyrrolidine-2,5-dione.
What is the SMILES notation for 3-[3-bromo-5-(trifluoromethyl)phenyl]-4-chloropyrrolidine-2,5-dione?
The canonical SMILES for 3-[3-bromo-5-(trifluoromethyl)phenyl]-4-chloropyrrolidine-2,5-dione is O=C1NC(=O)C(c2cc(Br)cc(C(F)(F)F)c2)C1Cl.
What is the InChIKey of 3-[3-bromo-5-(trifluoromethyl)phenyl]-4-chloropyrrolidine-2,5-dione?
The InChIKey is UPPVDWMKBVTPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClF3NO2/c12-6-2-4(1-5(3-6)11(14,15)16)7-8(13)10(19)17-9(7)18/h1-3,7-8H,(H,17,18,19).
What are the key properties of 3-[3-bromo-5-(trifluoromethyl)phenyl]-4-chloropyrrolidine-2,5-dione?
3-[3-bromo-5-(trifluoromethyl)phenyl]-4-chloropyrrolidine-2,5-dione has a molecular weight of 356.53 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(trifluoromethyl)phenyl]-4-chloropyrrolidine-2,5-dione is sourced from PubChem (CID 106695089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).