N-[(4-bromophenyl)-(5-chloro-2-fluorophenyl)methyl]propan-1-amine

C16H16BrClFN — CID 43494521

IUPACN-[(4-bromophenyl)-(5-chloro-2-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1)c1cc(Cl)ccc1F
InChIInChI=1S/C16H16BrClFN/c1-2-9-20-16(11-3-5-12(17)6-4-11)14-10-13(18)7-8-15(14)19/h3-8,10,16,20H,2,9H2,1H3
InChIKeyYBWPVIFUNRZEPX-UHFFFAOYSA-N
MW356.67 g/mol
LogP5.33
Rot. Bonds5

About N-[(4-bromophenyl)-(5-chloro-2-fluorophenyl)methyl]propan-1-amine

N-[(4-bromophenyl)-(5-chloro-2-fluorophenyl)methyl]propan-1-amine (PubChem CID 43494521) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is N-[(4-bromophenyl)-(5-chloro-2-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)-(5-chloro-2-fluorophenyl)methyl]propan-1-amine
PubChem CID43494521
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC NameN-[(4-bromophenyl)-(5-chloro-2-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1)c1cc(Cl)ccc1F
InChIInChI=1S/C16H16BrClFN/c1-2-9-20-16(11-3-5-12(17)6-4-11)14-10-13(18)7-8-15(14)19/h3-8,10,16,20H,2,9H2,1H3
InChIKeyYBWPVIFUNRZEPX-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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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-(5-chloro-2-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromophenyl)-(5-chloro-2-fluorophenyl)methyl]propan-1-amine (CID 43494521) is N-[(4-bromophenyl)-(5-chloro-2-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromophenyl)-(5-chloro-2-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromophenyl)-(5-chloro-2-fluorophenyl)methyl]propan-1-amine is CCCNC(c1ccc(Br)cc1)c1cc(Cl)ccc1F.
What is the InChIKey of N-[(4-bromophenyl)-(5-chloro-2-fluorophenyl)methyl]propan-1-amine?
The InChIKey is YBWPVIFUNRZEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-2-9-20-16(11-3-5-12(17)6-4-11)14-10-13(18)7-8-15(14)19/h3-8,10,16,20H,2,9H2,1H3.
What are the key properties of N-[(4-bromophenyl)-(5-chloro-2-fluorophenyl)methyl]propan-1-amine?
N-[(4-bromophenyl)-(5-chloro-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-[(4-bromophenyl)-(5-chloro-2-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 43494521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).