N-[[5-(3-bromophenyl)-2-fluorophenyl]methyl]propan-2-amine

C16H17BrFN — CID 115503889

IUPACN-[[5-(3-bromophenyl)-2-fluorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(-c2cccc(Br)c2)ccc1F
InChIInChI=1S/C16H17BrFN/c1-11(2)19-10-14-8-13(6-7-16(14)18)12-4-3-5-15(17)9-12/h3-9,11,19H,10H2,1-2H3
InChIKeyQWXNWLAXDAJPDQ-UHFFFAOYSA-N
MW322.22 g/mol
LogP4.75
Rot. Bonds4

About N-[[5-(3-bromophenyl)-2-fluorophenyl]methyl]propan-2-amine

N-[[5-(3-bromophenyl)-2-fluorophenyl]methyl]propan-2-amine (PubChem CID 115503889) has the molecular formula C16H17BrFN and a molecular weight of 322.22 g/mol. Its IUPAC name is N-[[5-(3-bromophenyl)-2-fluorophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(3-bromophenyl)-2-fluorophenyl]methyl]propan-2-amine
PubChem CID115503889
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC NameN-[[5-(3-bromophenyl)-2-fluorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(-c2cccc(Br)c2)ccc1F
InChIInChI=1S/C16H17BrFN/c1-11(2)19-10-14-8-13(6-7-16(14)18)12-4-3-5-15(17)9-12/h3-9,11,19H,10H2,1-2H3
InChIKeyQWXNWLAXDAJPDQ-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

N-[[5-(5-bromo-2-fluorophenyl)-2-fluorophenyl]methyl]propan-2-amine
CID 79742526
N-[[2-fluoro-5-(6-methyl-3-pyridinyl)phenyl]methyl]propan-2-amine
CID 55166973
N-[[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]methyl]propan-2-amine
CID 106879353
(1S)-1-(3-bromophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 81381728
N-[[5-(1,3-dihydro-2-benzofuran-5-yl)-2-fluorophenyl]methyl]propan-2-amine
CID 63019020
N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine
CID 54980296
N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]propan-2-amine
CID 63424149
1-(5-bromo-2-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 82964766
1-(3-bromophenyl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103792453
N-[[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]methyl]propan-2-amine
CID 63962668
N-[2-(5-bromo-2-fluorophenyl)ethyl]propan-2-amine
CID 62548311
3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 81382101

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-bromophenyl)-2-fluorophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(3-bromophenyl)-2-fluorophenyl]methyl]propan-2-amine (CID 115503889) is N-[[5-(3-bromophenyl)-2-fluorophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(3-bromophenyl)-2-fluorophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(3-bromophenyl)-2-fluorophenyl]methyl]propan-2-amine is CC(C)NCc1cc(-c2cccc(Br)c2)ccc1F.
What is the InChIKey of N-[[5-(3-bromophenyl)-2-fluorophenyl]methyl]propan-2-amine?
The InChIKey is QWXNWLAXDAJPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN/c1-11(2)19-10-14-8-13(6-7-16(14)18)12-4-3-5-15(17)9-12/h3-9,11,19H,10H2,1-2H3.
What are the key properties of N-[[5-(3-bromophenyl)-2-fluorophenyl]methyl]propan-2-amine?
N-[[5-(3-bromophenyl)-2-fluorophenyl]methyl]propan-2-amine 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-[[5-(3-bromophenyl)-2-fluorophenyl]methyl]propan-2-amine is sourced from PubChem (CID 115503889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).