1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine

C12H14BrF2N — CID 66836704

IUPAC1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine
SMILESCC1CCCN1Cc1cc(F)c(F)cc1Br
InChIInChI=1S/C12H14BrF2N/c1-8-3-2-4-16(8)7-9-5-11(14)12(15)6-10(9)13/h5-6,8H,2-4,7H2,1H3
InChIKeySMOITRQNJBVCDF-UHFFFAOYSA-N
MW290.15 g/mol
LogP3.71
Rot. Bonds2

About 1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine

1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine (PubChem CID 66836704) has the molecular formula C12H14BrF2N and a molecular weight of 290.15 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine.

Molecular Properties

Compound Name1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine
PubChem CID66836704
Molecular FormulaC12H14BrF2N
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine
SMILESCC1CCCN1Cc1cc(F)c(F)cc1Br
InChIInChI=1S/C12H14BrF2N/c1-8-3-2-4-16(8)7-9-5-11(14)12(15)6-10(9)13/h5-6,8H,2-4,7H2,1H3
InChIKeySMOITRQNJBVCDF-UHFFFAOYSA-N
XLogP3.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 53.71
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-4,5-difluorophenyl)methyl]-2-methylpyrrolidine?
The IUPAC name of 1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine (CID 66836704) is 1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine.
What is the SMILES notation for 1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine?
The canonical SMILES for 1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine is CC1CCCN1Cc1cc(F)c(F)cc1Br.
What is the InChIKey of 1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine?
The InChIKey is SMOITRQNJBVCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2N/c1-8-3-2-4-16(8)7-9-5-11(14)12(15)6-10(9)13/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine?
1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine has a molecular weight of 290.15 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine is sourced from PubChem (CID 66836704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).