1-[(4-bromo-2-chloro-5-fluorophenyl)methyl]pyrrolidine

C11H12BrClFN — CID 67278730

IUPAC1-[(4-bromo-2-chloro-5-fluorophenyl)methyl]pyrrolidine
SMILESFc1cc(CN2CCCC2)c(Cl)cc1Br
InChIInChI=1S/C11H12BrClFN/c12-9-6-10(13)8(5-11(9)14)7-15-3-1-2-4-15/h5-6H,1-4,7H2
InChIKeyTVWSOUHSJJUWMU-UHFFFAOYSA-N
MW292.58 g/mol
LogP3.84
Rot. Bonds2

About 1-[(4-bromo-2-chloro-5-fluorophenyl)methyl]pyrrolidine

1-[(4-bromo-2-chloro-5-fluorophenyl)methyl]pyrrolidine (PubChem CID 67278730) has the molecular formula C11H12BrClFN and a molecular weight of 292.58 g/mol. Its IUPAC name is 1-[(4-bromo-2-chloro-5-fluorophenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name1-[(4-bromo-2-chloro-5-fluorophenyl)methyl]pyrrolidine
PubChem CID67278730
Molecular FormulaC11H12BrClFN
Molecular Weight292.58 g/mol
Exact Mass290.98
IUPAC Name1-[(4-bromo-2-chloro-5-fluorophenyl)methyl]pyrrolidine
SMILESFc1cc(CN2CCCC2)c(Cl)cc1Br
InChIInChI=1S/C11H12BrClFN/c12-9-6-10(13)8(5-11(9)14)7-15-3-1-2-4-15/h5-6H,1-4,7H2
InChIKeyTVWSOUHSJJUWMU-UHFFFAOYSA-N
XLogP3.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.58
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[(4-bromo-2-chloro-5-fluorophenyl)methyl]pyrrolidine?
The IUPAC name of 1-[(4-bromo-2-chloro-5-fluorophenyl)methyl]pyrrolidine (CID 67278730) is 1-[(4-bromo-2-chloro-5-fluorophenyl)methyl]pyrrolidine.
What is the SMILES notation for 1-[(4-bromo-2-chloro-5-fluorophenyl)methyl]pyrrolidine?
The canonical SMILES for 1-[(4-bromo-2-chloro-5-fluorophenyl)methyl]pyrrolidine is Fc1cc(CN2CCCC2)c(Cl)cc1Br.
What is the InChIKey of 1-[(4-bromo-2-chloro-5-fluorophenyl)methyl]pyrrolidine?
The InChIKey is TVWSOUHSJJUWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClFN/c12-9-6-10(13)8(5-11(9)14)7-15-3-1-2-4-15/h5-6H,1-4,7H2.
What are the key properties of 1-[(4-bromo-2-chloro-5-fluorophenyl)methyl]pyrrolidine?
1-[(4-bromo-2-chloro-5-fluorophenyl)methyl]pyrrolidine has a molecular weight of 292.58 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chloro-5-fluorophenyl)methyl]pyrrolidine is sourced from PubChem (CID 67278730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).