2-bromo-4-tert-butyl-N-(3-fluorophenyl)aniline

C16H17BrFN — CID 177279159

IUPAC2-bromo-4-tert-butyl-N-(3-fluorophenyl)aniline
SMILESCC(C)(C)c1ccc(Nc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C16H17BrFN/c1-16(2,3)11-7-8-15(14(17)9-11)19-13-6-4-5-12(18)10-13/h4-10,19H,1-3H3
InChIKeyVUFCIEHSWXSSDL-UHFFFAOYSA-N
MW322.22 g/mol
LogP5.63
Rot. Bonds2

About 2-bromo-4-tert-butyl-N-(3-fluorophenyl)aniline

2-bromo-4-tert-butyl-N-(3-fluorophenyl)aniline (PubChem CID 177279159) has the molecular formula C16H17BrFN and a molecular weight of 322.22 g/mol. Its IUPAC name is 2-bromo-4-tert-butyl-N-(3-fluorophenyl)aniline.

Molecular Properties

Compound Name2-bromo-4-tert-butyl-N-(3-fluorophenyl)aniline
PubChem CID177279159
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC Name2-bromo-4-tert-butyl-N-(3-fluorophenyl)aniline
SMILESCC(C)(C)c1ccc(Nc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C16H17BrFN/c1-16(2,3)11-7-8-15(14(17)9-11)19-13-6-4-5-12(18)10-13/h4-10,19H,1-3H3
InChIKeyVUFCIEHSWXSSDL-UHFFFAOYSA-N
XLogP5.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.22
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-bromo-4-tert-butyl-N-(3-fluorophenyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-4-tert-butyl-N-(4-chlorophenyl)aniline
CID 170723804
2-bromo-4-fluoro-N-phenylaniline
CID 121009691
N-(3-fluorophenyl)-2,5-bis(trifluoromethyl)aniline
CID 155290773
N-(3-fluorophenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxy]aniline
CID 82537145
N-(2-bromo-4-methylphenyl)-N'-(3-fluorophenyl)-2,2-dimethylpropanediamide
CID 108969955
3-fluoro-N-phenylaniline
CID 2774466
3-N-(3-fluorophenyl)-1-N-methylbenzene-1,3-diamine
CID 117027175
4-bromo-N-(3-fluorophenyl)-2-nitroaniline
CID 63462016
2-(4-bromophenyl)-2-(3-fluoroanilino)propan-1-ol
CID 61048694
5-fluoro-N-(3-fluorophenyl)-2-methoxyaniline
CID 82537168
3-N-(3-fluorophenyl)-2-methylbenzene-1,3-diamine
CID 63077124
3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine
CID 60877088

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-tert-butyl-N-(3-fluorophenyl)aniline?
The IUPAC name of 2-bromo-4-tert-butyl-N-(3-fluorophenyl)aniline (CID 177279159) is 2-bromo-4-tert-butyl-N-(3-fluorophenyl)aniline.
What is the SMILES notation for 2-bromo-4-tert-butyl-N-(3-fluorophenyl)aniline?
The canonical SMILES for 2-bromo-4-tert-butyl-N-(3-fluorophenyl)aniline is CC(C)(C)c1ccc(Nc2cccc(F)c2)c(Br)c1.
What is the InChIKey of 2-bromo-4-tert-butyl-N-(3-fluorophenyl)aniline?
The InChIKey is VUFCIEHSWXSSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN/c1-16(2,3)11-7-8-15(14(17)9-11)19-13-6-4-5-12(18)10-13/h4-10,19H,1-3H3.
What are the key properties of 2-bromo-4-tert-butyl-N-(3-fluorophenyl)aniline?
2-bromo-4-tert-butyl-N-(3-fluorophenyl)aniline has a molecular weight of 322.22 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-tert-butyl-N-(3-fluorophenyl)aniline is sourced from PubChem (CID 177279159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).