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

C16H16Br2FNO — CID 115369013

IUPACN-[(3-bromo-4-fluorophenyl)-(4-bromo-2-methoxyphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(Br)c1)c1ccc(Br)cc1OC
InChIInChI=1S/C16H16Br2FNO/c1-3-20-16(10-4-7-14(19)13(18)8-10)12-6-5-11(17)9-15(12)21-2/h4-9,16,20H,3H2,1-2H3
InChIKeyGZXRDESHWFEIDD-UHFFFAOYSA-N
MW417.12 g/mol
LogP5.06
Rot. Bonds5

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

N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-methoxyphenyl)methyl]ethanamine (PubChem CID 115369013) has the molecular formula C16H16Br2FNO and a molecular weight of 417.12 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)-(4-bromo-2-methoxyphenyl)methyl]ethanamine
PubChem CID115369013
Molecular FormulaC16H16Br2FNO
Molecular Weight417.12 g/mol
Exact Mass414.96
IUPAC NameN-[(3-bromo-4-fluorophenyl)-(4-bromo-2-methoxyphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(Br)c1)c1ccc(Br)cc1OC
InChIInChI=1S/C16H16Br2FNO/c1-3-20-16(10-4-7-14(19)13(18)8-10)12-6-5-11(17)9-15(12)21-2/h4-9,16,20H,3H2,1-2H3
InChIKeyGZXRDESHWFEIDD-UHFFFAOYSA-N
XLogP5.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.12
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-fluorophenyl)-(2-methoxyphenyl)methyl]ethanamine
CID 79747190
N-[(4-bromo-2-methoxyphenyl)-(4-chlorophenyl)methyl]ethanamine
CID 115368913
N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-fluorophenyl)methyl]ethanamine
CID 79746769
N-[(4-bromo-2-chlorophenyl)-(3-bromo-4-fluorophenyl)methyl]ethanamine
CID 79747518
N-[(5-bromo-2-fluorophenyl)-(4-methoxy-3-methylphenyl)methyl]ethanamine
CID 43493610
N-[(4-bromo-2-methoxyphenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105016507
N-[(4-bromo-2-methoxyphenyl)-(2-fluorophenyl)methyl]ethanamine
CID 115828081
N-[(4-fluoro-3-methylphenyl)-(2-methoxy-4-methylphenyl)methyl]ethanamine
CID 106792226
N-[(3-bromo-4-fluorophenyl)-(2-ethoxyphenyl)methyl]ethanamine
CID 79722958
N-[(4-bromo-2-methoxyphenyl)-(2,3-difluorophenyl)methyl]ethanamine
CID 115861975
N-[(3-bromo-4-fluorophenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 79722130
N-[(2-bromo-4-methoxyphenyl)-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 63210003

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-methoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-methoxyphenyl)methyl]ethanamine (CID 115369013) is N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-methoxyphenyl)methyl]ethanamine is CCNC(c1ccc(F)c(Br)c1)c1ccc(Br)cc1OC.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-methoxyphenyl)methyl]ethanamine?
The InChIKey is GZXRDESHWFEIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2FNO/c1-3-20-16(10-4-7-14(19)13(18)8-10)12-6-5-11(17)9-15(12)21-2/h4-9,16,20H,3H2,1-2H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-methoxyphenyl)methyl]ethanamine?
N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-methoxyphenyl)methyl]ethanamine has a molecular weight of 417.12 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 115369013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).