2-bromo-5-chloro-N-[1-(2-fluorophenyl)propyl]-4-methylaniline

C16H16BrClFN — CID 104722764

IUPAC2-bromo-5-chloro-N-[1-(2-fluorophenyl)propyl]-4-methylaniline
SMILESCCC(Nc1cc(Cl)c(C)cc1Br)c1ccccc1F
InChIInChI=1S/C16H16BrClFN/c1-3-15(11-6-4-5-7-14(11)19)20-16-9-13(18)10(2)8-12(16)17/h4-9,15,20H,3H2,1-2H3
InChIKeyMHUXOFZYUTVZEH-UHFFFAOYSA-N
MW356.67 g/mol
LogP6.11
Rot. Bonds4

About 2-bromo-5-chloro-N-[1-(2-fluorophenyl)propyl]-4-methylaniline

2-bromo-5-chloro-N-[1-(2-fluorophenyl)propyl]-4-methylaniline (PubChem CID 104722764) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[1-(2-fluorophenyl)propyl]-4-methylaniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[1-(2-fluorophenyl)propyl]-4-methylaniline
PubChem CID104722764
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC Name2-bromo-5-chloro-N-[1-(2-fluorophenyl)propyl]-4-methylaniline
SMILESCCC(Nc1cc(Cl)c(C)cc1Br)c1ccccc1F
InChIInChI=1S/C16H16BrClFN/c1-3-15(11-6-4-5-7-14(11)19)20-16-9-13(18)10(2)8-12(16)17/h4-9,15,20H,3H2,1-2H3
InChIKeyMHUXOFZYUTVZEH-UHFFFAOYSA-N
XLogP6.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.67
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-chloro-N-[1-(2-fluorophenyl)propyl]-2-methylaniline
CID 112676887
2-bromo-4-fluoro-N-[1-(2-fluorophenyl)propyl]aniline
CID 112676901
2,4-dichloro-N-[1-(2-fluorophenyl)propyl]aniline
CID 112676843
N-[1-(2-fluorophenyl)propyl]-2,5-dimethylaniline
CID 112676883
2-fluoro-N-[1-(2-fluorophenyl)propyl]aniline
CID 112676866
2-fluoro-N-[1-(2-fluorophenyl)propyl]-5-methylaniline
CID 112676903
2-fluoro-N-[1-(2-fluorophenyl)propyl]-4-methylaniline
CID 112676899
4-[1-(2-fluorophenyl)propylamino]-2,5-dimethylphenol
CID 106953694
3-fluoro-N-[1-(2-fluorophenyl)propyl]-2-methylaniline
CID 112676975
2-bromo-5-chloro-4-methyl-N-(1-phenylpentyl)aniline
CID 104722886
2-bromo-N-butan-2-yl-5-chloro-4-methylaniline
CID 104722467
2-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]phenol
CID 104722699

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[1-(2-fluorophenyl)propyl]-4-methylaniline?
The IUPAC name of 2-bromo-5-chloro-N-[1-(2-fluorophenyl)propyl]-4-methylaniline (CID 104722764) is 2-bromo-5-chloro-N-[1-(2-fluorophenyl)propyl]-4-methylaniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[1-(2-fluorophenyl)propyl]-4-methylaniline?
The canonical SMILES for 2-bromo-5-chloro-N-[1-(2-fluorophenyl)propyl]-4-methylaniline is CCC(Nc1cc(Cl)c(C)cc1Br)c1ccccc1F.
What is the InChIKey of 2-bromo-5-chloro-N-[1-(2-fluorophenyl)propyl]-4-methylaniline?
The InChIKey is MHUXOFZYUTVZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-3-15(11-6-4-5-7-14(11)19)20-16-9-13(18)10(2)8-12(16)17/h4-9,15,20H,3H2,1-2H3.
What are the key properties of 2-bromo-5-chloro-N-[1-(2-fluorophenyl)propyl]-4-methylaniline?
2-bromo-5-chloro-N-[1-(2-fluorophenyl)propyl]-4-methylaniline has a molecular weight of 356.67 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-[1-(2-fluorophenyl)propyl]-4-methylaniline is sourced from PubChem (CID 104722764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).