N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine

C16H16Br2FNO — CID 102774021

IUPACN-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COc2ccc(F)c(Br)c2)c(Br)c1
InChIInChI=1S/C16H16Br2FNO/c1-2-20-9-11-3-4-12(14(17)7-11)10-21-13-5-6-16(19)15(18)8-13/h3-8,20H,2,9-10H2,1H3
InChIKeyHUCHMRMWANNVMK-UHFFFAOYSA-N
MW417.12 g/mol
LogP5.04
Rot. Bonds6

About N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine

N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine (PubChem CID 102774021) has the molecular formula C16H16Br2FNO and a molecular weight of 417.12 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine
PubChem CID102774021
Molecular FormulaC16H16Br2FNO
Molecular Weight417.12 g/mol
Exact Mass414.96
IUPAC NameN-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COc2ccc(F)c(Br)c2)c(Br)c1
InChIInChI=1S/C16H16Br2FNO/c1-2-20-9-11-3-4-12(14(17)7-11)10-21-13-5-6-16(19)15(18)8-13/h3-8,20H,2,9-10H2,1H3
InChIKeyHUCHMRMWANNVMK-UHFFFAOYSA-N
XLogP5.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.12
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine
CID 102772906
N-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 102773019
N-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine
CID 102773297
N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 102773758
1-[3-[(3-bromo-4-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107457922
N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine
CID 102772329
N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 102772848
N-[[3-[(4-ethylphenoxy)methyl]-4-fluorophenyl]methyl]ethanamine
CID 107457309
N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
CID 107951053
N-[[3-[(3-bromo-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 63500797
N-[[3-[(3,5-dichlorophenoxy)methyl]-4-fluorophenyl]methyl]ethanamine
CID 107457585
N-[[3-[(3-chlorophenoxy)methyl]-4-fluorophenyl]methyl]ethanamine
CID 107457482

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine (CID 102774021) is N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine is CCNCc1ccc(COc2ccc(F)c(Br)c2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine?
The InChIKey is HUCHMRMWANNVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2FNO/c1-2-20-9-11-3-4-12(14(17)7-11)10-21-13-5-6-16(19)15(18)8-13/h3-8,20H,2,9-10H2,1H3.
What are the key properties of N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine?
N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine has a molecular weight of 417.12 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 102774021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).