2-bromo-N-[1-(3-fluorophenyl)propan-2-yl]-4-methylaniline

C16H17BrFN — CID 114827902

IUPAC2-bromo-N-[1-(3-fluorophenyl)propan-2-yl]-4-methylaniline
SMILESCc1ccc(NC(C)Cc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C16H17BrFN/c1-11-6-7-16(15(17)8-11)19-12(2)9-13-4-3-5-14(18)10-13/h3-8,10,12,19H,9H2,1-2H3
InChIKeyBLVGWVUUOUAVCQ-UHFFFAOYSA-N
MW322.22 g/mol
LogP4.94
Rot. Bonds4

About 2-bromo-N-[1-(3-fluorophenyl)propan-2-yl]-4-methylaniline

2-bromo-N-[1-(3-fluorophenyl)propan-2-yl]-4-methylaniline (PubChem CID 114827902) has the molecular formula C16H17BrFN and a molecular weight of 322.22 g/mol. Its IUPAC name is 2-bromo-N-[1-(3-fluorophenyl)propan-2-yl]-4-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[1-(3-fluorophenyl)propan-2-yl]-4-methylaniline
PubChem CID114827902
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC Name2-bromo-N-[1-(3-fluorophenyl)propan-2-yl]-4-methylaniline
SMILESCc1ccc(NC(C)Cc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C16H17BrFN/c1-11-6-7-16(15(17)8-11)19-12(2)9-13-4-3-5-14(18)10-13/h3-8,10,12,19H,9H2,1-2H3
InChIKeyBLVGWVUUOUAVCQ-UHFFFAOYSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-6-fluoro-N-[1-(3-fluorophenyl)propan-2-yl]aniline
CID 107598358
4-bromo-3-fluoro-N-[1-(3-fluorophenyl)propan-2-yl]aniline
CID 114829992
1-N-[1-(3-fluorophenyl)propan-2-yl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 115921727
4-ethoxy-N-[1-(3-fluorophenyl)propan-2-yl]-2-methylaniline
CID 114829365
1-(3-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]propan-2-amine
CID 104979728
N-[1-(3-fluorophenyl)propan-2-yl]-2-(methoxymethyl)aniline
CID 115928990
3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile
CID 107807511
3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile
CID 114828910
N-[1-(2-bromophenyl)ethyl]-1-(3-fluorophenyl)propan-2-amine
CID 114828576
4-tert-butyl-N-[1-(3-fluorophenyl)propan-2-yl]aniline
CID 114827952
4-[1-(3-fluorophenyl)propan-2-ylamino]-3-nitrophenol
CID 114829151
2-bromo-4-methyl-N-(3-methylbutan-2-yl)aniline
CID 43099892

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(3-fluorophenyl)propan-2-yl]-4-methylaniline?
The IUPAC name of 2-bromo-N-[1-(3-fluorophenyl)propan-2-yl]-4-methylaniline (CID 114827902) is 2-bromo-N-[1-(3-fluorophenyl)propan-2-yl]-4-methylaniline.
What is the SMILES notation for 2-bromo-N-[1-(3-fluorophenyl)propan-2-yl]-4-methylaniline?
The canonical SMILES for 2-bromo-N-[1-(3-fluorophenyl)propan-2-yl]-4-methylaniline is Cc1ccc(NC(C)Cc2cccc(F)c2)c(Br)c1.
What is the InChIKey of 2-bromo-N-[1-(3-fluorophenyl)propan-2-yl]-4-methylaniline?
The InChIKey is BLVGWVUUOUAVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN/c1-11-6-7-16(15(17)8-11)19-12(2)9-13-4-3-5-14(18)10-13/h3-8,10,12,19H,9H2,1-2H3.
What are the key properties of 2-bromo-N-[1-(3-fluorophenyl)propan-2-yl]-4-methylaniline?
2-bromo-N-[1-(3-fluorophenyl)propan-2-yl]-4-methylaniline has a molecular weight of 322.22 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(3-fluorophenyl)propan-2-yl]-4-methylaniline is sourced from PubChem (CID 114827902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).