N-[1-(2-bromo-6-fluorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine

C16H23BrFNO — CID 114887332

IUPACN-[1-(2-bromo-6-fluorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1CCOCC1)c1c(F)cccc1Br
InChIInChI=1S/C16H23BrFNO/c1-2-8-19-15(11-12-6-9-20-10-7-12)16-13(17)4-3-5-14(16)18/h3-5,12,15,19H,2,6-11H2,1H3
InChIKeyUCAZERXUECCYQM-UHFFFAOYSA-N
MW344.27 g/mol
LogP4.45
Rot. Bonds6

About N-[1-(2-bromo-6-fluorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine

N-[1-(2-bromo-6-fluorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine (PubChem CID 114887332) has the molecular formula C16H23BrFNO and a molecular weight of 344.27 g/mol. Its IUPAC name is N-[1-(2-bromo-6-fluorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bromo-6-fluorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
PubChem CID114887332
Molecular FormulaC16H23BrFNO
Molecular Weight344.27 g/mol
Exact Mass343.09
IUPAC NameN-[1-(2-bromo-6-fluorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1CCOCC1)c1c(F)cccc1Br
InChIInChI=1S/C16H23BrFNO/c1-2-8-19-15(11-12-6-9-20-10-7-12)16-13(17)4-3-5-14(16)18/h3-5,12,15,19H,2,6-11H2,1H3
InChIKeyUCAZERXUECCYQM-UHFFFAOYSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-cyclobutyl-1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 79522643
1-(2-bromo-6-fluorophenyl)-2-cyclobutyl-N-ethylethanamine
CID 114887295
1-(2-bromo-3-fluorophenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 115847099
N-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115855854
1-(2,6-difluoro-3-methylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 115846782
N-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 115847097
N-[1-(2-bromo-6-fluorophenyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 114559918
N-[1-(3-bromo-2-fluorophenyl)-2-cycloheptylethyl]propan-1-amine
CID 106647563
N-[(2-bromo-6-fluorophenyl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 114887409
N-[1-(4-fluoro-2-methylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 81276755
N-[1-(5-bromo-2-fluorophenyl)-2-(oxolan-3-yl)ethyl]propan-1-amine
CID 103987477
N-[1-(2-methoxyphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 62608474

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-6-fluorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-bromo-6-fluorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine (CID 114887332) is N-[1-(2-bromo-6-fluorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-bromo-6-fluorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-bromo-6-fluorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine is CCCNC(CC1CCOCC1)c1c(F)cccc1Br.
What is the InChIKey of N-[1-(2-bromo-6-fluorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine?
The InChIKey is UCAZERXUECCYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFNO/c1-2-8-19-15(11-12-6-9-20-10-7-12)16-13(17)4-3-5-14(16)18/h3-5,12,15,19H,2,6-11H2,1H3.
What are the key properties of N-[1-(2-bromo-6-fluorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine?
N-[1-(2-bromo-6-fluorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine has a molecular weight of 344.27 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-6-fluorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 114887332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).