N-[1-(5-bromo-2-fluorophenyl)ethyl]-N-methylazetidin-3-amine

C12H16BrFN2 — CID 82970691

IUPACN-[1-(5-bromo-2-fluorophenyl)ethyl]-N-methylazetidin-3-amine
SMILESCC(c1cc(Br)ccc1F)N(C)C1CNC1
InChIInChI=1S/C12H16BrFN2/c1-8(16(2)10-6-15-7-10)11-5-9(13)3-4-12(11)14/h3-5,8,10,15H,6-7H2,1-2H3
InChIKeyQRWVPNQXEMPBMZ-UHFFFAOYSA-N
MW287.18 g/mol
LogP2.55
Rot. Bonds3

About N-[1-(5-bromo-2-fluorophenyl)ethyl]-N-methylazetidin-3-amine

N-[1-(5-bromo-2-fluorophenyl)ethyl]-N-methylazetidin-3-amine (PubChem CID 82970691) has the molecular formula C12H16BrFN2 and a molecular weight of 287.18 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)ethyl]-N-methylazetidin-3-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-N-methylazetidin-3-amine
PubChem CID82970691
Molecular FormulaC12H16BrFN2
Molecular Weight287.18 g/mol
Exact Mass286.05
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-N-methylazetidin-3-amine
SMILESCC(c1cc(Br)ccc1F)N(C)C1CNC1
InChIInChI=1S/C12H16BrFN2/c1-8(16(2)10-6-15-7-10)11-5-9(13)3-4-12(11)14/h3-5,8,10,15H,6-7H2,1-2H3
InChIKeyQRWVPNQXEMPBMZ-UHFFFAOYSA-N
XLogP2.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-bromo-2-fluorophenyl)ethyl]-N-methylpyrrolidin-3-amine
CID 82970177
N-[1-(2-chlorophenyl)ethyl]-N-methylazetidin-3-amine
CID 62978284
N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61230663
4-bromo-2-[1-[cyclopentyl(methyl)amino]ethyl]phenol
CID 82974436
N-(3,4-difluorophenyl)-N-methylazetidin-3-amine
CID 117040558
N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-ethylazetidin-3-amine
CID 66183997
4-bromo-2-[1-[cyclohexyl(methyl)amino]ethyl]phenol
CID 82974466
N-[1-(2,4-difluorophenyl)ethyl]-N-methylpiperidin-3-amine
CID 55248346
4-bromo-2-(3-chloropentan-2-yl)-1-fluorobenzene
CID 82973422
N-[1-(3-chlorophenyl)ethyl]-N-methylazetidin-3-amine
CID 62979516
4-bromo-2-(difluoromethyl)-1-fluorobenzene
CID 2761161
N-[1-(2,3-difluorophenyl)ethyl]-N-methylpyrrolidin-3-amine
CID 114059322

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-N-methylazetidin-3-amine?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-N-methylazetidin-3-amine (CID 82970691) is N-[1-(5-bromo-2-fluorophenyl)ethyl]-N-methylazetidin-3-amine.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)ethyl]-N-methylazetidin-3-amine?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)ethyl]-N-methylazetidin-3-amine is CC(c1cc(Br)ccc1F)N(C)C1CNC1.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)ethyl]-N-methylazetidin-3-amine?
The InChIKey is QRWVPNQXEMPBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2/c1-8(16(2)10-6-15-7-10)11-5-9(13)3-4-12(11)14/h3-5,8,10,15H,6-7H2,1-2H3.
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)ethyl]-N-methylazetidin-3-amine?
N-[1-(5-bromo-2-fluorophenyl)ethyl]-N-methylazetidin-3-amine has a molecular weight of 287.18 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)ethyl]-N-methylazetidin-3-amine is sourced from PubChem (CID 82970691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).