3-(2-butan-2-ylphenoxy)-5-fluoroaniline

C16H18FNO — CID 80752812

IUPAC3-(2-butan-2-ylphenoxy)-5-fluoroaniline
SMILESCCC(C)c1ccccc1Oc1cc(N)cc(F)c1
InChIInChI=1S/C16H18FNO/c1-3-11(2)15-6-4-5-7-16(15)19-14-9-12(17)8-13(18)10-14/h4-11H,3,18H2,1-2H3
InChIKeyNJLGPKKOZBZYLX-UHFFFAOYSA-N
MW259.32 g/mol
LogP4.71
Rot. Bonds4

About 3-(2-butan-2-ylphenoxy)-5-fluoroaniline

3-(2-butan-2-ylphenoxy)-5-fluoroaniline (PubChem CID 80752812) has the molecular formula C16H18FNO and a molecular weight of 259.32 g/mol. Its IUPAC name is 3-(2-butan-2-ylphenoxy)-5-fluoroaniline.

Molecular Properties

Compound Name3-(2-butan-2-ylphenoxy)-5-fluoroaniline
PubChem CID80752812
Molecular FormulaC16H18FNO
Molecular Weight259.32 g/mol
Exact Mass259.14
IUPAC Name3-(2-butan-2-ylphenoxy)-5-fluoroaniline
SMILESCCC(C)c1ccccc1Oc1cc(N)cc(F)c1
InChIInChI=1S/C16H18FNO/c1-3-11(2)15-6-4-5-7-16(15)19-14-9-12(17)8-13(18)10-14/h4-11H,3,18H2,1-2H3
InChIKeyNJLGPKKOZBZYLX-UHFFFAOYSA-N
XLogP4.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 54.71
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

[3-(2-butan-2-ylphenoxy)-5-fluorophenyl]methanol
CID 106530139
(1R)-1-[2-(2-butan-2-ylphenoxy)-5-fluorophenyl]ethanol
CID 63541276
3-(2-tert-butylphenoxy)-5-fluoroaniline
CID 80753317
(1R)-1-[2-(2-butan-2-ylphenoxy)-6-fluorophenyl]ethanamine
CID 63534177
1-[2-(3-bromo-5-fluorophenoxy)phenyl]propan-1-ol
CID 112679142
(1R)-1-[4-(2-butan-2-ylphenoxy)-3-fluorophenyl]ethanamine
CID 63369801
2-[3-fluoro-5-(2-propan-2-ylphenoxy)phenyl]ethanamine
CID 106533374
2-amino-5-(2-butan-2-ylphenoxy)benzamide
CID 61305596
3-[2-[1-[2-(3-aminophenoxy)phenyl]propyl]phenoxy]aniline
CID 19042672
2-(3-amino-5-fluorophenoxy)benzamide
CID 80753129
[4-(2-butan-2-ylphenoxy)-3,5-difluorophenyl]methanol
CID 63078112
4-(2-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide
CID 43658062

Frequently Asked Questions

What is the IUPAC name of 3-(2-butan-2-ylphenoxy)-5-fluoroaniline?
The IUPAC name of 3-(2-butan-2-ylphenoxy)-5-fluoroaniline (CID 80752812) is 3-(2-butan-2-ylphenoxy)-5-fluoroaniline.
What is the SMILES notation for 3-(2-butan-2-ylphenoxy)-5-fluoroaniline?
The canonical SMILES for 3-(2-butan-2-ylphenoxy)-5-fluoroaniline is CCC(C)c1ccccc1Oc1cc(N)cc(F)c1.
What is the InChIKey of 3-(2-butan-2-ylphenoxy)-5-fluoroaniline?
The InChIKey is NJLGPKKOZBZYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO/c1-3-11(2)15-6-4-5-7-16(15)19-14-9-12(17)8-13(18)10-14/h4-11H,3,18H2,1-2H3.
What are the key properties of 3-(2-butan-2-ylphenoxy)-5-fluoroaniline?
3-(2-butan-2-ylphenoxy)-5-fluoroaniline has a molecular weight of 259.32 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butan-2-ylphenoxy)-5-fluoroaniline is sourced from PubChem (CID 80752812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).