N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine

C17H19BrFN — CID 79710098

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine
SMILESCCc1ccc(C(C)NCc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C17H19BrFN/c1-3-13-4-6-15(7-5-13)12(2)20-11-14-8-16(18)10-17(19)9-14/h4-10,12,20H,3,11H2,1-2H3
InChIKeyLFABGPGHQFXZAD-UHFFFAOYSA-N
MW336.25 g/mol
LogP5.00
Rot. Bonds5

About N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine

N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine (PubChem CID 79710098) has the molecular formula C17H19BrFN and a molecular weight of 336.25 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine
PubChem CID79710098
Molecular FormulaC17H19BrFN
Molecular Weight336.25 g/mol
Exact Mass335.07
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine
SMILESCCc1ccc(C(C)NCc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C17H19BrFN/c1-3-13-4-6-15(7-5-13)12(2)20-11-14-8-16(18)10-17(19)9-14/h4-10,12,20H,3,11H2,1-2H3
InChIKeyLFABGPGHQFXZAD-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.25
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 79710852
1-(4-bromophenyl)-N-[(4-ethylphenyl)methyl]ethanamine
CID 60658167
N-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 43078764
(1R)-N-[(3,5-difluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 96938323
1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 79697398
N-[(4-bromo-2-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine
CID 43221510
N-[(3,5-difluorophenyl)methyl]-2-[1-(4-ethylphenyl)ethylamino]acetamide
CID 112840376
(1R)-N-[(3,5-difluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 105403222
(1R)-N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28622733
(1R)-N-[(3-bromo-5-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81373751
1-(4-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 115623666
1-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]-N-ethylethanamine
CID 79697854

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine (CID 79710098) is N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine is CCc1ccc(C(C)NCc2cc(F)cc(Br)c2)cc1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine?
The InChIKey is LFABGPGHQFXZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN/c1-3-13-4-6-15(7-5-13)12(2)20-11-14-8-16(18)10-17(19)9-14/h4-10,12,20H,3,11H2,1-2H3.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine?
N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine has a molecular weight of 336.25 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine is sourced from PubChem (CID 79710098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).