N-[(4-bromo-3-fluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine

C16H16BrF2NO — CID 80997736

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
SMILESCOc1ccc(F)cc1C(C)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C16H16BrF2NO/c1-10(13-8-12(18)4-6-16(13)21-2)20-9-11-3-5-14(17)15(19)7-11/h3-8,10,20H,9H2,1-2H3
InChIKeyJVQVFKGWOQVLGA-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.59
Rot. Bonds5

About N-[(4-bromo-3-fluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine

N-[(4-bromo-3-fluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine (PubChem CID 80997736) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
PubChem CID80997736
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
SMILESCOc1ccc(F)cc1C(C)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C16H16BrF2NO/c1-10(13-8-12(18)4-6-16(13)21-2)20-9-11-3-5-14(17)15(19)7-11/h3-8,10,20H,9H2,1-2H3
InChIKeyJVQVFKGWOQVLGA-UHFFFAOYSA-N
XLogP4.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,5-difluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 103776734
N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 81431633
N-[(2,4-difluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 43728649
N-[(3-chloro-4-methylphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 106816460
N-[(3,5-dichlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 60789929
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81379771
(1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine
CID 94194234
(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81348422
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81436844
1-(5-fluoro-2-methoxyphenyl)-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 103943695
N-[(4-bromo-3-fluorophenyl)methyl]-1-(2-methoxyphenyl)propan-2-amine
CID 81432305
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81386984

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine (CID 80997736) is N-[(4-bromo-3-fluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine is COc1ccc(F)cc1C(C)NCc1ccc(Br)c(F)c1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine?
The InChIKey is JVQVFKGWOQVLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-10(13-8-12(18)4-6-16(13)21-2)20-9-11-3-5-14(17)15(19)7-11/h3-8,10,20H,9H2,1-2H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine?
N-[(4-bromo-3-fluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine has a molecular weight of 356.21 g/mol, XLogP of 4.59, 5 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]-1-(5-fluoro-2-methoxyphenyl)ethanamine is sourced from PubChem (CID 80997736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).