5-bromo-2-fluoro-N-[1-(4-methylphenyl)propyl]aniline

C16H17BrFN — CID 43555340

IUPAC5-bromo-2-fluoro-N-[1-(4-methylphenyl)propyl]aniline
SMILESCCC(Nc1cc(Br)ccc1F)c1ccc(C)cc1
InChIInChI=1S/C16H17BrFN/c1-3-15(12-6-4-11(2)5-7-12)19-16-10-13(17)8-9-14(16)18/h4-10,15,19H,3H2,1-2H3
InChIKeyWNYINNOAHGMZEZ-UHFFFAOYSA-N
MW322.22 g/mol
LogP5.46
Rot. Bonds4

About 5-bromo-2-fluoro-N-[1-(4-methylphenyl)propyl]aniline

5-bromo-2-fluoro-N-[1-(4-methylphenyl)propyl]aniline (PubChem CID 43555340) has the molecular formula C16H17BrFN and a molecular weight of 322.22 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-[1-(4-methylphenyl)propyl]aniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-[1-(4-methylphenyl)propyl]aniline
PubChem CID43555340
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC Name5-bromo-2-fluoro-N-[1-(4-methylphenyl)propyl]aniline
SMILESCCC(Nc1cc(Br)ccc1F)c1ccc(C)cc1
InChIInChI=1S/C16H17BrFN/c1-3-15(12-6-4-11(2)5-7-12)19-16-10-13(17)8-9-14(16)18/h4-10,15,19H,3H2,1-2H3
InChIKeyWNYINNOAHGMZEZ-UHFFFAOYSA-N
XLogP5.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.22
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-bromo-N-[1-(4-bromophenyl)propyl]-2,4-difluoroaniline
CID 102853099
4-bromo-2-[1-(2-fluoro-5-methylanilino)propyl]phenol
CID 43122763
5-bromo-2-fluoro-N-[1-(4-fluorophenyl)pentyl]aniline
CID 43555238
2-bromo-N-[1-(4-bromophenyl)propyl]-4-methylaniline
CID 43096177
4-bromo-2-[1-(5-bromo-2-fluoroanilino)propyl]phenol
CID 43555358
4-[1-(4-bromo-2-fluoroanilino)propyl]phenol
CID 43192625
2-bromo-5-methyl-N-[1-(4-methylphenyl)propyl]aniline
CID 82761260
2,5-dichloro-N-[1-(4-methylphenyl)propyl]aniline
CID 43098482
N-[1-(4-chlorophenyl)propyl]-2,4,5-trifluoroaniline
CID 63476825
5-chloro-2-fluoro-N-(1-phenylpropyl)aniline
CID 43381923
2-chloro-N-[1-(4-fluorophenyl)propyl]-4-methylaniline
CID 43122613
2-fluoro-4-methyl-N-(1-phenylpropyl)aniline
CID 43114235

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-[1-(4-methylphenyl)propyl]aniline?
The IUPAC name of 5-bromo-2-fluoro-N-[1-(4-methylphenyl)propyl]aniline (CID 43555340) is 5-bromo-2-fluoro-N-[1-(4-methylphenyl)propyl]aniline.
What is the SMILES notation for 5-bromo-2-fluoro-N-[1-(4-methylphenyl)propyl]aniline?
The canonical SMILES for 5-bromo-2-fluoro-N-[1-(4-methylphenyl)propyl]aniline is CCC(Nc1cc(Br)ccc1F)c1ccc(C)cc1.
What is the InChIKey of 5-bromo-2-fluoro-N-[1-(4-methylphenyl)propyl]aniline?
The InChIKey is WNYINNOAHGMZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN/c1-3-15(12-6-4-11(2)5-7-12)19-16-10-13(17)8-9-14(16)18/h4-10,15,19H,3H2,1-2H3.
What are the key properties of 5-bromo-2-fluoro-N-[1-(4-methylphenyl)propyl]aniline?
5-bromo-2-fluoro-N-[1-(4-methylphenyl)propyl]aniline has a molecular weight of 322.22 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-[1-(4-methylphenyl)propyl]aniline is sourced from PubChem (CID 43555340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).