2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline

C17H19BrFN — CID 107598180

IUPAC2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline
SMILESCC(C)CC(Nc1c(F)cccc1Br)c1ccccc1
InChIInChI=1S/C17H19BrFN/c1-12(2)11-16(13-7-4-3-5-8-13)20-17-14(18)9-6-10-15(17)19/h3-10,12,16,20H,11H2,1-2H3
InChIKeyNJVJAQBRTOWDPK-UHFFFAOYSA-N
MW336.25 g/mol
LogP5.79
Rot. Bonds5

About 2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline

2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline (PubChem CID 107598180) has the molecular formula C17H19BrFN and a molecular weight of 336.25 g/mol. Its IUPAC name is 2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline.

Molecular Properties

Compound Name2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline
PubChem CID107598180
Molecular FormulaC17H19BrFN
Molecular Weight336.25 g/mol
Exact Mass335.07
IUPAC Name2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline
SMILESCC(C)CC(Nc1c(F)cccc1Br)c1ccccc1
InChIInChI=1S/C17H19BrFN/c1-12(2)11-16(13-7-4-3-5-8-13)20-17-14(18)9-6-10-15(17)19/h3-10,12,16,20H,11H2,1-2H3
InChIKeyNJVJAQBRTOWDPK-UHFFFAOYSA-N
XLogP5.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.25
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43095350
2-bromo-6-fluoro-N-propan-2-ylaniline
CID 103747956
2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43105914
2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile
CID 43399649
2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline
CID 107598084
2-bromo-6-fluoro-N-[1-(2-fluorophenyl)ethyl]aniline
CID 107598513
2,6-difluoro-N-(1-phenylbutyl)aniline
CID 43123906
2-bromo-6-fluoro-N-[1-(4-propan-2-ylphenyl)ethyl]aniline
CID 107597769
2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43108541
2,4,6-trichloro-N-(3-methyl-1-phenylbutyl)aniline
CID 63425749
4-bromo-3-chloro-N-(3-methyl-1-phenylbutyl)aniline
CID 107618717
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine
CID 81431276

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline?
The IUPAC name of 2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline (CID 107598180) is 2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline.
What is the SMILES notation for 2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline?
The canonical SMILES for 2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline is CC(C)CC(Nc1c(F)cccc1Br)c1ccccc1.
What is the InChIKey of 2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline?
The InChIKey is NJVJAQBRTOWDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN/c1-12(2)11-16(13-7-4-3-5-8-13)20-17-14(18)9-6-10-15(17)19/h3-10,12,16,20H,11H2,1-2H3.
What are the key properties of 2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline?
2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline has a molecular weight of 336.25 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline is sourced from PubChem (CID 107598180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).