N-[1-(4-bromo-2-fluorophenyl)ethyl]-N-methylpyrrolidin-3-amine

C13H18BrFN2 — CID 82970177

IUPACN-[1-(4-bromo-2-fluorophenyl)ethyl]-N-methylpyrrolidin-3-amine
SMILESCC(c1ccc(Br)cc1F)N(C)C1CCNC1
InChIInChI=1S/C13H18BrFN2/c1-9(17(2)11-5-6-16-8-11)12-4-3-10(14)7-13(12)15/h3-4,7,9,11,16H,5-6,8H2,1-2H3
InChIKeyXXRVXKJSNZZWRS-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.94
Rot. Bonds3

About N-[1-(4-bromo-2-fluorophenyl)ethyl]-N-methylpyrrolidin-3-amine

N-[1-(4-bromo-2-fluorophenyl)ethyl]-N-methylpyrrolidin-3-amine (PubChem CID 82970177) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is N-[1-(4-bromo-2-fluorophenyl)ethyl]-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-fluorophenyl)ethyl]-N-methylpyrrolidin-3-amine
PubChem CID82970177
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC NameN-[1-(4-bromo-2-fluorophenyl)ethyl]-N-methylpyrrolidin-3-amine
SMILESCC(c1ccc(Br)cc1F)N(C)C1CCNC1
InChIInChI=1S/C13H18BrFN2/c1-9(17(2)11-5-6-16-8-11)12-4-3-10(14)7-13(12)15/h3-4,7,9,11,16H,5-6,8H2,1-2H3
InChIKeyXXRVXKJSNZZWRS-UHFFFAOYSA-N
XLogP2.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,4-difluorophenyl)ethyl]-N-methylpiperidin-3-amine
CID 55248346
N-[1-(5-bromo-2-fluorophenyl)ethyl]-N-methylazetidin-3-amine
CID 82970691
N-[1-(2,3-difluorophenyl)ethyl]-N-methylpyrrolidin-3-amine
CID 114059322
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-N-methylpyrrolidin-3-amine
CID 63298327
N-[1-(2,4-difluorophenyl)ethyl]-N-methylazepan-4-amine
CID 107172162
N-[1-(2,4-difluorophenyl)ethyl]-N-ethylpyrrolidin-3-amine
CID 63299279
4-[1-[ethyl(pyrrolidin-3-yl)amino]ethyl]-3-fluorophenol
CID 107720760
4-bromo-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 116527878
N-[1-(4-bromophenyl)ethyl]-N-methylpiperidin-3-amine
CID 63641916
5-fluoro-2-[1-[methyl(piperidin-3-yl)amino]ethyl]phenol
CID 63643683
2-(4-bromo-2-fluorophenoxy)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119553015
N-[1-(2,3-dichlorophenyl)ethyl]-N-methylpyrrolidin-3-amine
CID 114079689

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]-N-methylpyrrolidin-3-amine?
The IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]-N-methylpyrrolidin-3-amine (CID 82970177) is N-[1-(4-bromo-2-fluorophenyl)ethyl]-N-methylpyrrolidin-3-amine.
What is the SMILES notation for N-[1-(4-bromo-2-fluorophenyl)ethyl]-N-methylpyrrolidin-3-amine?
The canonical SMILES for N-[1-(4-bromo-2-fluorophenyl)ethyl]-N-methylpyrrolidin-3-amine is CC(c1ccc(Br)cc1F)N(C)C1CCNC1.
What is the InChIKey of N-[1-(4-bromo-2-fluorophenyl)ethyl]-N-methylpyrrolidin-3-amine?
The InChIKey is XXRVXKJSNZZWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-9(17(2)11-5-6-16-8-11)12-4-3-10(14)7-13(12)15/h3-4,7,9,11,16H,5-6,8H2,1-2H3.
What are the key properties of N-[1-(4-bromo-2-fluorophenyl)ethyl]-N-methylpyrrolidin-3-amine?
N-[1-(4-bromo-2-fluorophenyl)ethyl]-N-methylpyrrolidin-3-amine has a molecular weight of 301.20 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-fluorophenyl)ethyl]-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 82970177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).