4-bromo-2-(4-butylphenoxy)-5-fluoroaniline

C16H17BrFNO — CID 116736553

IUPAC4-bromo-2-(4-butylphenoxy)-5-fluoroaniline
SMILESCCCCc1ccc(Oc2cc(Br)c(F)cc2N)cc1
InChIInChI=1S/C16H17BrFNO/c1-2-3-4-11-5-7-12(8-6-11)20-16-9-13(17)14(18)10-15(16)19/h5-10H,2-4,19H2,1H3
InChIKeyNEOGKCNIGAPBNB-UHFFFAOYSA-N
MW338.22 g/mol
LogP5.31
Rot. Bonds5

About 4-bromo-2-(4-butylphenoxy)-5-fluoroaniline

4-bromo-2-(4-butylphenoxy)-5-fluoroaniline (PubChem CID 116736553) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 4-bromo-2-(4-butylphenoxy)-5-fluoroaniline.

Molecular Properties

Compound Name4-bromo-2-(4-butylphenoxy)-5-fluoroaniline
PubChem CID116736553
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name4-bromo-2-(4-butylphenoxy)-5-fluoroaniline
SMILESCCCCc1ccc(Oc2cc(Br)c(F)cc2N)cc1
InChIInChI=1S/C16H17BrFNO/c1-2-3-4-11-5-7-12(8-6-11)20-16-9-13(17)14(18)10-15(16)19/h5-10H,2-4,19H2,1H3
InChIKeyNEOGKCNIGAPBNB-UHFFFAOYSA-N
XLogP5.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.22
LogP ≤ 55.31
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-(4-butylphenoxy)-4-chloroaniline
CID 115492256
5-bromo-2-(4-ethoxyphenoxy)-4-fluoroaniline
CID 66111157
4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene
CID 107089012
4-bromo-2-(4-chloro-3-ethylphenoxy)-5-fluoroaniline
CID 116736483
4-bromo-2-(4-chloro-3-methylphenoxy)-5-fluoroaniline
CID 116736446
[4-(4-butylphenoxy)-3,5-difluorophenyl]methanamine
CID 115492195
[2-(4-butylphenoxy)-5-fluorophenyl]methanamine
CID 115492190
5-bromo-2-butyl-4-fluoroaniline
CID 130537993
2-bromo-5-butylaniline
CID 130156190
2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol
CID 102224577
2-[2-(4-butylphenoxy)phenyl]ethanamine
CID 115493511
2-bromo-6-(4-butylphenoxy)benzenecarbothioamide
CID 114882979

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-butylphenoxy)-5-fluoroaniline?
The IUPAC name of 4-bromo-2-(4-butylphenoxy)-5-fluoroaniline (CID 116736553) is 4-bromo-2-(4-butylphenoxy)-5-fluoroaniline.
What is the SMILES notation for 4-bromo-2-(4-butylphenoxy)-5-fluoroaniline?
The canonical SMILES for 4-bromo-2-(4-butylphenoxy)-5-fluoroaniline is CCCCc1ccc(Oc2cc(Br)c(F)cc2N)cc1.
What is the InChIKey of 4-bromo-2-(4-butylphenoxy)-5-fluoroaniline?
The InChIKey is NEOGKCNIGAPBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-2-3-4-11-5-7-12(8-6-11)20-16-9-13(17)14(18)10-15(16)19/h5-10H,2-4,19H2,1H3.
What are the key properties of 4-bromo-2-(4-butylphenoxy)-5-fluoroaniline?
4-bromo-2-(4-butylphenoxy)-5-fluoroaniline has a molecular weight of 338.22 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-butylphenoxy)-5-fluoroaniline is sourced from PubChem (CID 116736553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).