5-bromo-2-(2-tert-butyl-5-methylphenoxy)-4-fluoroaniline

C17H19BrFNO — CID 66111165

IUPAC5-bromo-2-(2-tert-butyl-5-methylphenoxy)-4-fluoroaniline
SMILESCc1ccc(C(C)(C)C)c(Oc2cc(F)c(Br)cc2N)c1
InChIInChI=1S/C17H19BrFNO/c1-10-5-6-11(17(2,3)4)15(7-10)21-16-9-13(19)12(18)8-14(16)20/h5-9H,20H2,1-4H3
InChIKeyOSSBWZDPJJOJGO-UHFFFAOYSA-N
MW352.25 g/mol
LogP5.57
Rot. Bonds2

About 5-bromo-2-(2-tert-butyl-5-methylphenoxy)-4-fluoroaniline

5-bromo-2-(2-tert-butyl-5-methylphenoxy)-4-fluoroaniline (PubChem CID 66111165) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 5-bromo-2-(2-tert-butyl-5-methylphenoxy)-4-fluoroaniline.

Molecular Properties

Compound Name5-bromo-2-(2-tert-butyl-5-methylphenoxy)-4-fluoroaniline
PubChem CID66111165
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name5-bromo-2-(2-tert-butyl-5-methylphenoxy)-4-fluoroaniline
SMILESCc1ccc(C(C)(C)C)c(Oc2cc(F)c(Br)cc2N)c1
InChIInChI=1S/C17H19BrFNO/c1-10-5-6-11(17(2,3)4)15(7-10)21-16-9-13(19)12(18)8-14(16)20/h5-9H,20H2,1-4H3
InChIKeyOSSBWZDPJJOJGO-UHFFFAOYSA-N
XLogP5.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.25
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-tert-butyl-5-methylphenoxy)-6-fluoroaniline
CID 60789578
5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline
CID 66111747
5-bromo-2-(4-chloro-2-methylphenoxy)-4-fluoroaniline
CID 66110372
4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile
CID 104712581
5-bromo-2-(2,4-difluorophenoxy)-4-fluoroaniline
CID 66110764
5-bromo-2-(2-bromophenoxy)-4-fluoroaniline
CID 66112531
5-bromo-2-[(5-tert-butyl-2-pyridinyl)oxy]-4-fluoroaniline
CID 107875013
4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline
CID 29012989
2-(2,4-difluorophenoxy)-4-methylaniline
CID 10105468
3-(2-tert-butyl-5-methylphenoxy)aniline
CID 80752414
2-(3-bromo-4-fluorophenoxy)-5-methylaniline
CID 83231708
5-bromo-2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline
CID 103483732

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-tert-butyl-5-methylphenoxy)-4-fluoroaniline?
The IUPAC name of 5-bromo-2-(2-tert-butyl-5-methylphenoxy)-4-fluoroaniline (CID 66111165) is 5-bromo-2-(2-tert-butyl-5-methylphenoxy)-4-fluoroaniline.
What is the SMILES notation for 5-bromo-2-(2-tert-butyl-5-methylphenoxy)-4-fluoroaniline?
The canonical SMILES for 5-bromo-2-(2-tert-butyl-5-methylphenoxy)-4-fluoroaniline is Cc1ccc(C(C)(C)C)c(Oc2cc(F)c(Br)cc2N)c1.
What is the InChIKey of 5-bromo-2-(2-tert-butyl-5-methylphenoxy)-4-fluoroaniline?
The InChIKey is OSSBWZDPJJOJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-10-5-6-11(17(2,3)4)15(7-10)21-16-9-13(19)12(18)8-14(16)20/h5-9H,20H2,1-4H3.
What are the key properties of 5-bromo-2-(2-tert-butyl-5-methylphenoxy)-4-fluoroaniline?
5-bromo-2-(2-tert-butyl-5-methylphenoxy)-4-fluoroaniline has a molecular weight of 352.25 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-tert-butyl-5-methylphenoxy)-4-fluoroaniline is sourced from PubChem (CID 66111165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).