2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline

C16H17BrFN — CID 107632948

IUPAC2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline
SMILESCC(CCc1ccccc1)Nc1cc(F)ccc1Br
InChIInChI=1S/C16H17BrFN/c1-12(7-8-13-5-3-2-4-6-13)19-16-11-14(18)9-10-15(16)17/h2-6,9-12,19H,7-8H2,1H3
InChIKeyKZQBTZRZQNZQDM-UHFFFAOYSA-N
MW322.22 g/mol
LogP5.02
Rot. Bonds5

About 2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline

2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline (PubChem CID 107632948) has the molecular formula C16H17BrFN and a molecular weight of 322.22 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline
PubChem CID107632948
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC Name2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline
SMILESCC(CCc1ccccc1)Nc1cc(F)ccc1Br
InChIInChI=1S/C16H17BrFN/c1-12(7-8-13-5-3-2-4-6-13)19-16-11-14(18)9-10-15(16)17/h2-6,9-12,19H,7-8H2,1H3
InChIKeyKZQBTZRZQNZQDM-UHFFFAOYSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.22
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine
CID 63452332
5-bromo-4-fluoro-2-methyl-N-(4-phenylbutan-2-yl)aniline
CID 107591356
4-(2-bromo-5-fluoroanilino)pentanoic acid
CID 107633429
5-fluoro-2-(4-phenylbutan-2-ylamino)benzoic acid
CID 63673336
2-bromo-N-(5,5-dimethylhexan-2-yl)-5-fluoroaniline
CID 114279957
2-bromo-5-fluoro-N-octan-2-ylaniline
CID 107632967
3-fluoro-N-(4-phenylbutan-2-yl)aniline
CID 43095548
2,5-difluoro-4-methyl-N-(4-phenylbutan-2-yl)aniline
CID 103585001
2,6-dibromo-4-methyl-N-(4-phenylbutan-2-yl)aniline
CID 63425771
4-[3-(2,5-dibromoanilino)butyl]phenol
CID 43736822
4-bromo-2-N-(4-phenylbutan-2-yl)benzene-1,2-diamine
CID 65342611
N-(4-phenylbutan-2-yl)-2-(trifluoromethyl)aniline
CID 43098311

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline?
The IUPAC name of 2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline (CID 107632948) is 2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline.
What is the SMILES notation for 2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline?
The canonical SMILES for 2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline is CC(CCc1ccccc1)Nc1cc(F)ccc1Br.
What is the InChIKey of 2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline?
The InChIKey is KZQBTZRZQNZQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN/c1-12(7-8-13-5-3-2-4-6-13)19-16-11-14(18)9-10-15(16)17/h2-6,9-12,19H,7-8H2,1H3.
What are the key properties of 2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline?
2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline has a molecular weight of 322.22 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline is sourced from PubChem (CID 107632948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).