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

C12H14BrF2N — CID 124562663

IUPAC(2R)-1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine
SMILESC[C@@H]1CCCN1Cc1cc(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/t8-/m1/s1
InChIKeySMOITRQNJBVCDF-MRVPVSSYSA-N
MW290.15 g/mol
LogP3.71
Rot. Bonds2

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

(2R)-1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine (PubChem CID 124562663) has the molecular formula C12H14BrF2N and a molecular weight of 290.15 g/mol. Its IUPAC name is (2R)-1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine.

Molecular Properties

Compound Name(2R)-1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine
PubChem CID124562663
Molecular FormulaC12H14BrF2N
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name(2R)-1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine
SMILESC[C@@H]1CCCN1Cc1cc(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/t8-/m1/s1
InChIKeySMOITRQNJBVCDF-MRVPVSSYSA-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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Related Compounds

4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline
CID 115297750
2,6-dibromo-4-[(2-methylpyrrolidin-1-yl)methyl]phenol
CID 107740241
[3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid
CID 54970567
N-[[3-bromo-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 102768697
4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid
CID 165458505
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
CID 95910894
N-[[4-fluoro-3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 107453703
(2S)-1-[(2,6-difluorophenyl)methyl]-2-methylpiperidine
CID 870764
2-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane
CID 152690668
4,5-dichloro-2-[(2-methylpiperidin-1-yl)methyl]phenol;methanol
CID 156723320
1-[(3,5-dichlorophenyl)methyl]-2-methylpyrrolidine
CID 23566973
5-[(2-methylpyrrolidin-1-yl)methyl]-1,2-oxazole
CID 130739945

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine?
The IUPAC name of (2R)-1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine (CID 124562663) is (2R)-1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine.
What is the SMILES notation for (2R)-1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine?
The canonical SMILES for (2R)-1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine is C[C@@H]1CCCN1Cc1cc(F)c(F)cc1Br.
What is the InChIKey of (2R)-1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine?
The InChIKey is SMOITRQNJBVCDF-MRVPVSSYSA-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/t8-/m1/s1.
What are the key properties of (2R)-1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine?
(2R)-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 (2R)-1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine is sourced from PubChem (CID 124562663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).