N-[(4-bromo-3-fluorophenyl)methyl]-N-ethylazetidin-3-amine

C12H16BrFN2 — CID 81437386

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-N-ethylazetidin-3-amine
SMILESCCN(Cc1ccc(Br)c(F)c1)C1CNC1
InChIInChI=1S/C12H16BrFN2/c1-2-16(10-6-15-7-10)8-9-3-4-11(13)12(14)5-9/h3-5,10,15H,2,6-8H2,1H3
InChIKeyQBWOHMWMLMDZSQ-UHFFFAOYSA-N
MW287.18 g/mol
LogP2.38
Rot. Bonds4

About N-[(4-bromo-3-fluorophenyl)methyl]-N-ethylazetidin-3-amine

N-[(4-bromo-3-fluorophenyl)methyl]-N-ethylazetidin-3-amine (PubChem CID 81437386) has the molecular formula C12H16BrFN2 and a molecular weight of 287.18 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-N-ethylazetidin-3-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-N-ethylazetidin-3-amine
PubChem CID81437386
Molecular FormulaC12H16BrFN2
Molecular Weight287.18 g/mol
Exact Mass286.05
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-N-ethylazetidin-3-amine
SMILESCCN(Cc1ccc(Br)c(F)c1)C1CNC1
InChIInChI=1S/C12H16BrFN2/c1-2-16(10-6-15-7-10)8-9-3-4-11(13)12(14)5-9/h3-5,10,15H,2,6-8H2,1H3
InChIKeyQBWOHMWMLMDZSQ-UHFFFAOYSA-N
XLogP2.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-N-ethylazetidin-3-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-N-ethylazetidin-3-amine (CID 81437386) is N-[(4-bromo-3-fluorophenyl)methyl]-N-ethylazetidin-3-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-N-ethylazetidin-3-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-N-ethylazetidin-3-amine is CCN(Cc1ccc(Br)c(F)c1)C1CNC1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-N-ethylazetidin-3-amine?
The InChIKey is QBWOHMWMLMDZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2/c1-2-16(10-6-15-7-10)8-9-3-4-11(13)12(14)5-9/h3-5,10,15H,2,6-8H2,1H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-N-ethylazetidin-3-amine?
N-[(4-bromo-3-fluorophenyl)methyl]-N-ethylazetidin-3-amine has a molecular weight of 287.18 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-N-ethylazetidin-3-amine is sourced from PubChem (CID 81437386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).