N-[(3-bromo-5-fluorophenyl)methyl]-1-phenylpropan-2-amine

C16H17BrFN — CID 79710487

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-1-phenylpropan-2-amine
SMILESCC(Cc1ccccc1)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C16H17BrFN/c1-12(7-13-5-3-2-4-6-13)19-11-14-8-15(17)10-16(18)9-14/h2-6,8-10,12,19H,7,11H2,1H3
InChIKeyWAQRZYKPPJPYTQ-UHFFFAOYSA-N
MW322.22 g/mol
LogP4.31
Rot. Bonds5

About N-[(3-bromo-5-fluorophenyl)methyl]-1-phenylpropan-2-amine

N-[(3-bromo-5-fluorophenyl)methyl]-1-phenylpropan-2-amine (PubChem CID 79710487) 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-phenylpropan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-1-phenylpropan-2-amine
PubChem CID79710487
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-1-phenylpropan-2-amine
SMILESCC(Cc1ccccc1)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C16H17BrFN/c1-12(7-13-5-3-2-4-6-13)19-11-14-8-15(17)10-16(18)9-14/h2-6,8-10,12,19H,7,11H2,1H3
InChIKeyWAQRZYKPPJPYTQ-UHFFFAOYSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-3-phenylpropan-2-amine
CID 79708953
N-[(3-bromo-5-fluorophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 79710171
N-[(3-bromophenyl)methyl]-1-(4-fluorophenyl)propan-2-amine
CID 60956826
N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine
CID 79708710
1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]propan-2-amine
CID 55026029
N-[(3,5-difluorophenyl)methyl]-4-phenylbutan-2-amine
CID 115623663
N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)propan-2-amine
CID 60956706
N-[(5-bromothiophen-3-yl)methyl]-1-phenylpropan-2-amine
CID 63010723
N-[(3-fluoro-4-methylphenyl)methyl]-1-phenylpropan-2-amine
CID 63647039
N-[(4-bromothiophen-2-yl)methyl]-1-phenylpropan-2-amine
CID 63010902
1-(4-bromophenyl)-N-[(3,5-dichlorophenyl)methyl]propan-2-amine
CID 60789791
N-[(4-fluoro-2-methylphenyl)methyl]-1-phenylpropan-2-amine
CID 63012959

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-phenylpropan-2-amine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-phenylpropan-2-amine (CID 79710487) is N-[(3-bromo-5-fluorophenyl)methyl]-1-phenylpropan-2-amine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-1-phenylpropan-2-amine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-1-phenylpropan-2-amine is CC(Cc1ccccc1)NCc1cc(F)cc(Br)c1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-1-phenylpropan-2-amine?
The InChIKey is WAQRZYKPPJPYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN/c1-12(7-13-5-3-2-4-6-13)19-11-14-8-15(17)10-16(18)9-14/h2-6,8-10,12,19H,7,11H2,1H3.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-1-phenylpropan-2-amine?
N-[(3-bromo-5-fluorophenyl)methyl]-1-phenylpropan-2-amine has a molecular weight of 322.22 g/mol, XLogP of 4.31, 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-phenylpropan-2-amine is sourced from PubChem (CID 79710487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).