(4-bromo-5-chloro-2-fluorophenyl)-pyrrolidin-2-ylmethanone

C11H10BrClFNO — CID 105398449

IUPAC(4-bromo-5-chloro-2-fluorophenyl)-pyrrolidin-2-ylmethanone
SMILESO=C(c1cc(Cl)c(Br)cc1F)C1CCCN1
InChIInChI=1S/C11H10BrClFNO/c12-7-5-9(14)6(4-8(7)13)11(16)10-2-1-3-15-10/h4-5,10,15H,1-3H2
InChIKeyGDZLCKJIYOJNIS-UHFFFAOYSA-N
MW306.56 g/mol
LogP3.18
Rot. Bonds2

About (4-bromo-5-chloro-2-fluorophenyl)-pyrrolidin-2-ylmethanone

(4-bromo-5-chloro-2-fluorophenyl)-pyrrolidin-2-ylmethanone (PubChem CID 105398449) has the molecular formula C11H10BrClFNO and a molecular weight of 306.56 g/mol. Its IUPAC name is (4-bromo-5-chloro-2-fluorophenyl)-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name(4-bromo-5-chloro-2-fluorophenyl)-pyrrolidin-2-ylmethanone
PubChem CID105398449
Molecular FormulaC11H10BrClFNO
Molecular Weight306.56 g/mol
Exact Mass304.96
IUPAC Name(4-bromo-5-chloro-2-fluorophenyl)-pyrrolidin-2-ylmethanone
SMILESO=C(c1cc(Cl)c(Br)cc1F)C1CCCN1
InChIInChI=1S/C11H10BrClFNO/c12-7-5-9(14)6(4-8(7)13)11(16)10-2-1-3-15-10/h4-5,10,15H,1-3H2
InChIKeyGDZLCKJIYOJNIS-UHFFFAOYSA-N
XLogP3.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.56
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-chloro-2-fluorophenyl)-pyrrolidin-2-ylmethanone?
The IUPAC name of (4-bromo-5-chloro-2-fluorophenyl)-pyrrolidin-2-ylmethanone (CID 105398449) is (4-bromo-5-chloro-2-fluorophenyl)-pyrrolidin-2-ylmethanone.
What is the SMILES notation for (4-bromo-5-chloro-2-fluorophenyl)-pyrrolidin-2-ylmethanone?
The canonical SMILES for (4-bromo-5-chloro-2-fluorophenyl)-pyrrolidin-2-ylmethanone is O=C(c1cc(Cl)c(Br)cc1F)C1CCCN1.
What is the InChIKey of (4-bromo-5-chloro-2-fluorophenyl)-pyrrolidin-2-ylmethanone?
The InChIKey is GDZLCKJIYOJNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClFNO/c12-7-5-9(14)6(4-8(7)13)11(16)10-2-1-3-15-10/h4-5,10,15H,1-3H2.
What are the key properties of (4-bromo-5-chloro-2-fluorophenyl)-pyrrolidin-2-ylmethanone?
(4-bromo-5-chloro-2-fluorophenyl)-pyrrolidin-2-ylmethanone has a molecular weight of 306.56 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-chloro-2-fluorophenyl)-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 105398449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).