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

C16H17BrFN — CID 79710852

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
SMILESCc1ccc(C(C)NCc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C16H17BrFN/c1-11-3-5-14(6-4-11)12(2)19-10-13-7-15(17)9-16(18)8-13/h3-9,12,19H,10H2,1-2H3
InChIKeyCGKFOFMMCCEPCZ-UHFFFAOYSA-N
MW322.22 g/mol
LogP4.75
Rot. Bonds4

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

N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine (PubChem CID 79710852) has the molecular formula C16H17BrFN and a molecular weight of 322.22 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
PubChem CID79710852
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
SMILESCc1ccc(C(C)NCc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C16H17BrFN/c1-11-3-5-14(6-4-11)12(2)19-10-13-7-15(17)9-16(18)8-13/h3-9,12,19H,10H2,1-2H3
InChIKeyCGKFOFMMCCEPCZ-UHFFFAOYSA-N
XLogP4.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-N-[(3,5-difluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 105403222
N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine
CID 79710098
(1R)-N-[(3,5-difluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 96938323
(1S)-N-[(3-bromophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81349778
(1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 103954457
(1R)-N-[(3,5-dichlorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81348826
(1R)-N-[(3-bromo-5-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81373751
2,6-difluoro-4-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81349588
1-(4-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 115623666
(1R)-N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28622733
1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 79697398
N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine
CID 79708710

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine (CID 79710852) is N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine is Cc1ccc(C(C)NCc2cc(F)cc(Br)c2)cc1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine?
The InChIKey is CGKFOFMMCCEPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN/c1-11-3-5-14(6-4-11)12(2)19-10-13-7-15(17)9-16(18)8-13/h3-9,12,19H,10H2,1-2H3.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine?
N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine has a molecular weight of 322.22 g/mol, XLogP of 4.75, 4 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-methylphenyl)ethanamine is sourced from PubChem (CID 79710852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).