N-(4-bromophenyl)-N-tert-butyl-4-fluoroaniline

C16H17BrFN — CID 59590166

IUPACN-(4-bromophenyl)-N-tert-butyl-4-fluoroaniline
SMILESCC(C)(C)N(c1ccc(F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H17BrFN/c1-16(2,3)19(14-8-4-12(17)5-9-14)15-10-6-13(18)7-11-15/h4-11H,1-3H3
InChIKeyAYPPSQIRZDJAPP-UHFFFAOYSA-N
MW322.22 g/mol
LogP5.52
Rot. Bonds2

About N-(4-bromophenyl)-N-tert-butyl-4-fluoroaniline

N-(4-bromophenyl)-N-tert-butyl-4-fluoroaniline (PubChem CID 59590166) has the molecular formula C16H17BrFN and a molecular weight of 322.22 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-tert-butyl-4-fluoroaniline.

Molecular Properties

Compound NameN-(4-bromophenyl)-N-tert-butyl-4-fluoroaniline
PubChem CID59590166
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC NameN-(4-bromophenyl)-N-tert-butyl-4-fluoroaniline
SMILESCC(C)(C)N(c1ccc(F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H17BrFN/c1-16(2,3)19(14-8-4-12(17)5-9-14)15-10-6-13(18)7-11-15/h4-11H,1-3H3
InChIKeyAYPPSQIRZDJAPP-UHFFFAOYSA-N
XLogP5.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.22
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N-tert-butyl-4-fluoroaniline?
The IUPAC name of N-(4-bromophenyl)-N-tert-butyl-4-fluoroaniline (CID 59590166) is N-(4-bromophenyl)-N-tert-butyl-4-fluoroaniline.
What is the SMILES notation for N-(4-bromophenyl)-N-tert-butyl-4-fluoroaniline?
The canonical SMILES for N-(4-bromophenyl)-N-tert-butyl-4-fluoroaniline is CC(C)(C)N(c1ccc(F)cc1)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-N-tert-butyl-4-fluoroaniline?
The InChIKey is AYPPSQIRZDJAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN/c1-16(2,3)19(14-8-4-12(17)5-9-14)15-10-6-13(18)7-11-15/h4-11H,1-3H3.
What are the key properties of N-(4-bromophenyl)-N-tert-butyl-4-fluoroaniline?
N-(4-bromophenyl)-N-tert-butyl-4-fluoroaniline has a molecular weight of 322.22 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N-tert-butyl-4-fluoroaniline is sourced from PubChem (CID 59590166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).