2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-methylpropan-1-amine

C16H16BrClFN — CID 79442245

IUPAC2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-methylpropan-1-amine
SMILESCNCC(Cc1ccc(F)cc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrClFN/c1-20-10-13(11-2-5-14(17)6-3-11)8-12-4-7-15(19)9-16(12)18/h2-7,9,13,20H,8,10H2,1H3
InChIKeyYBOZKUXMPXVMEY-UHFFFAOYSA-N
MW356.67 g/mol
LogP4.79
Rot. Bonds5

About 2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-methylpropan-1-amine

2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-methylpropan-1-amine (PubChem CID 79442245) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-methylpropan-1-amine
PubChem CID79442245
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC Name2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-methylpropan-1-amine
SMILESCNCC(Cc1ccc(F)cc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrClFN/c1-20-10-13(11-2-5-14(17)6-3-11)8-12-4-7-15(19)9-16(12)18/h2-7,9,13,20H,8,10H2,1H3
InChIKeyYBOZKUXMPXVMEY-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.67
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-methylpropan-1-amine?
The IUPAC name of 2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-methylpropan-1-amine (CID 79442245) is 2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-methylpropan-1-amine.
What is the SMILES notation for 2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-methylpropan-1-amine?
The canonical SMILES for 2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-methylpropan-1-amine is CNCC(Cc1ccc(F)cc1Cl)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-methylpropan-1-amine?
The InChIKey is YBOZKUXMPXVMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-20-10-13(11-2-5-14(17)6-3-11)8-12-4-7-15(19)9-16(12)18/h2-7,9,13,20H,8,10H2,1H3.
What are the key properties of 2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-methylpropan-1-amine?
2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-methylpropan-1-amine has a molecular weight of 356.67 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-methylpropan-1-amine is sourced from PubChem (CID 79442245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).