1-[(2-bromo-3,6-difluorophenyl)methyl]pyrrolidine

C11H12BrF2N — CID 146425323

IUPAC1-[(2-bromo-3,6-difluorophenyl)methyl]pyrrolidine
SMILESFc1ccc(F)c(CN2CCCC2)c1Br
InChIInChI=1S/C11H12BrF2N/c12-11-8(7-15-5-1-2-6-15)9(13)3-4-10(11)14/h3-4H,1-2,5-7H2
InChIKeyHORBQWLUWIJEEG-UHFFFAOYSA-N
MW276.12 g/mol
LogP3.32
Rot. Bonds2

About 1-[(2-bromo-3,6-difluorophenyl)methyl]pyrrolidine

1-[(2-bromo-3,6-difluorophenyl)methyl]pyrrolidine (PubChem CID 146425323) has the molecular formula C11H12BrF2N and a molecular weight of 276.12 g/mol. Its IUPAC name is 1-[(2-bromo-3,6-difluorophenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name1-[(2-bromo-3,6-difluorophenyl)methyl]pyrrolidine
PubChem CID146425323
Molecular FormulaC11H12BrF2N
Molecular Weight276.12 g/mol
Exact Mass275.01
IUPAC Name1-[(2-bromo-3,6-difluorophenyl)methyl]pyrrolidine
SMILESFc1ccc(F)c(CN2CCCC2)c1Br
InChIInChI=1S/C11H12BrF2N/c12-11-8(7-15-5-1-2-6-15)9(13)3-4-10(11)14/h3-4H,1-2,5-7H2
InChIKeyHORBQWLUWIJEEG-UHFFFAOYSA-N
XLogP3.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 53.32
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-[(2-bromo-3,6-difluorophenyl)methyl]pyrrolidine?
The IUPAC name of 1-[(2-bromo-3,6-difluorophenyl)methyl]pyrrolidine (CID 146425323) is 1-[(2-bromo-3,6-difluorophenyl)methyl]pyrrolidine.
What is the SMILES notation for 1-[(2-bromo-3,6-difluorophenyl)methyl]pyrrolidine?
The canonical SMILES for 1-[(2-bromo-3,6-difluorophenyl)methyl]pyrrolidine is Fc1ccc(F)c(CN2CCCC2)c1Br.
What is the InChIKey of 1-[(2-bromo-3,6-difluorophenyl)methyl]pyrrolidine?
The InChIKey is HORBQWLUWIJEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2N/c12-11-8(7-15-5-1-2-6-15)9(13)3-4-10(11)14/h3-4H,1-2,5-7H2.
What are the key properties of 1-[(2-bromo-3,6-difluorophenyl)methyl]pyrrolidine?
1-[(2-bromo-3,6-difluorophenyl)methyl]pyrrolidine has a molecular weight of 276.12 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-3,6-difluorophenyl)methyl]pyrrolidine is sourced from PubChem (CID 146425323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).