1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine

C13H18BrFN2 — CID 79706473

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(Cc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C13H18BrFN2/c1-16(2)13-3-4-17(9-13)8-10-5-11(14)7-12(15)6-10/h5-7,13H,3-4,8-9H2,1-2H3
InChIKeyJDZAZQSIMPKOST-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.72
Rot. Bonds3

About 1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine

1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 79706473) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID79706473
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(Cc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C13H18BrFN2/c1-16(2)13-3-4-17(9-13)8-10-5-11(14)7-12(15)6-10/h5-7,13H,3-4,8-9H2,1-2H3
InChIKeyJDZAZQSIMPKOST-UHFFFAOYSA-N
XLogP2.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-ol
CID 79673830
1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959990
1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 79706160
1-[(2-bromo-4-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63165132
1-[(4-bromo-2-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63165088
1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
CID 114800664
1-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 103728236
2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 79702647
1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine
CID 79708872
[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine
CID 79706155
1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane
CID 79706574
(3S)-1-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 164559569

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine (CID 79706473) is 1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine is CN(C)C1CCN(Cc2cc(F)cc(Br)c2)C1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is JDZAZQSIMPKOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-16(2)13-3-4-17(9-13)8-10-5-11(14)7-12(15)6-10/h5-7,13H,3-4,8-9H2,1-2H3.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine?
1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 301.20 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 79706473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).