2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline

C16H17BrFNO — CID 107598084

IUPAC2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline
SMILESCCC(Nc1c(F)cccc1Br)c1ccc(OC)cc1
InChIInChI=1S/C16H17BrFNO/c1-3-15(11-7-9-12(20-2)10-8-11)19-16-13(17)5-4-6-14(16)18/h4-10,15,19H,3H2,1-2H3
InChIKeyVFWWXAAITWUQHN-UHFFFAOYSA-N
MW338.22 g/mol
LogP5.16
Rot. Bonds5

About 2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline

2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline (PubChem CID 107598084) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline.

Molecular Properties

Compound Name2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline
PubChem CID107598084
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline
SMILESCCC(Nc1c(F)cccc1Br)c1ccc(OC)cc1
InChIInChI=1S/C16H17BrFNO/c1-3-15(11-7-9-12(20-2)10-8-11)19-16-13(17)5-4-6-14(16)18/h4-10,15,19H,3H2,1-2H3
InChIKeyVFWWXAAITWUQHN-UHFFFAOYSA-N
XLogP5.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.22
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-difluoro-N-[1-(4-methoxyphenyl)propyl]aniline
CID 43123944
2,6-dibromo-N-[1-(4-fluorophenyl)propyl]aniline
CID 107597224
2-bromo-N-[1-(4-methoxyphenyl)propyl]aniline
CID 43101763
N-[(2-bromo-6-fluorophenyl)-(4-methoxyphenyl)methyl]ethanamine
CID 114558922
N-[(2-bromo-6-fluorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 114558955
3,4,5-trifluoro-N-[1-(4-methoxyphenyl)propyl]aniline
CID 62809328
2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 107598180
3-methoxy-N-[1-(4-methoxyphenyl)propyl]aniline
CID 43196395
methyl 2-(2-bromo-6-fluoroanilino)butanoate
CID 107598578
2-bromo-N-[1-(2,4-dichlorophenyl)propyl]-6-fluoroaniline
CID 107598199
2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline
CID 107598304
2-bromo-6-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 107597790

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline?
The IUPAC name of 2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline (CID 107598084) is 2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline.
What is the SMILES notation for 2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline?
The canonical SMILES for 2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline is CCC(Nc1c(F)cccc1Br)c1ccc(OC)cc1.
What is the InChIKey of 2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline?
The InChIKey is VFWWXAAITWUQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-3-15(11-7-9-12(20-2)10-8-11)19-16-13(17)5-4-6-14(16)18/h4-10,15,19H,3H2,1-2H3.
What are the key properties of 2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline?
2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline has a molecular weight of 338.22 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline is sourced from PubChem (CID 107598084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).