N-[(5-bromo-2-chlorophenyl)-(2-fluorophenyl)methyl]propan-1-amine

C16H16BrClFN — CID 115828061

IUPACN-[(5-bromo-2-chlorophenyl)-(2-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1F)c1cc(Br)ccc1Cl
InChIInChI=1S/C16H16BrClFN/c1-2-9-20-16(12-5-3-4-6-15(12)19)13-10-11(17)7-8-14(13)18/h3-8,10,16,20H,2,9H2,1H3
InChIKeyQPGAINGPHNGXLJ-UHFFFAOYSA-N
MW356.67 g/mol
LogP5.33
Rot. Bonds5

About N-[(5-bromo-2-chlorophenyl)-(2-fluorophenyl)methyl]propan-1-amine

N-[(5-bromo-2-chlorophenyl)-(2-fluorophenyl)methyl]propan-1-amine (PubChem CID 115828061) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is N-[(5-bromo-2-chlorophenyl)-(2-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-chlorophenyl)-(2-fluorophenyl)methyl]propan-1-amine
PubChem CID115828061
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC NameN-[(5-bromo-2-chlorophenyl)-(2-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1F)c1cc(Br)ccc1Cl
InChIInChI=1S/C16H16BrClFN/c1-2-9-20-16(12-5-3-4-6-15(12)19)13-10-11(17)7-8-14(13)18/h3-8,10,16,20H,2,9H2,1H3
InChIKeyQPGAINGPHNGXLJ-UHFFFAOYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.67
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(5-bromo-2-chlorophenyl)-(2,5-difluorophenyl)methyl]propan-1-amine
CID 43495638
N-[(5-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130343
N-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105397007
N-[(2-chloro-3-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 81454710
N-[(2-chloro-4-methylphenyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 106857172
N-[(4-bromo-2-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105397412
N-[(2-chloro-3-fluorophenyl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 81453210
N-[(5-bromo-2-methylphenyl)-(2-fluorophenyl)methyl]ethanamine
CID 115827865
N-[(2-chloro-3-fluorophenyl)-(2,4-difluorophenyl)methyl]propan-1-amine
CID 81454841
N-[(5-bromo-2-chlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 63503979
N-[bis(2,5-dichlorophenyl)methyl]propan-1-amine
CID 43497710
N-[(2-bromo-5-methylphenyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 115827956

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-chlorophenyl)-(2-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-chlorophenyl)-(2-fluorophenyl)methyl]propan-1-amine (CID 115828061) is N-[(5-bromo-2-chlorophenyl)-(2-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-chlorophenyl)-(2-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-chlorophenyl)-(2-fluorophenyl)methyl]propan-1-amine is CCCNC(c1ccccc1F)c1cc(Br)ccc1Cl.
What is the InChIKey of N-[(5-bromo-2-chlorophenyl)-(2-fluorophenyl)methyl]propan-1-amine?
The InChIKey is QPGAINGPHNGXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-2-9-20-16(12-5-3-4-6-15(12)19)13-10-11(17)7-8-14(13)18/h3-8,10,16,20H,2,9H2,1H3.
What are the key properties of N-[(5-bromo-2-chlorophenyl)-(2-fluorophenyl)methyl]propan-1-amine?
N-[(5-bromo-2-chlorophenyl)-(2-fluorophenyl)methyl]propan-1-amine has a molecular weight of 356.67 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-chlorophenyl)-(2-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 115828061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).