4-(3,3-dimethylbutoxy)-5-fluoro-2-methoxyaniline

C13H20FNO2 — CID 107259923

IUPAC4-(3,3-dimethylbutoxy)-5-fluoro-2-methoxyaniline
SMILESCOc1cc(OCCC(C)(C)C)c(F)cc1N
InChIInChI=1S/C13H20FNO2/c1-13(2,3)5-6-17-11-8-12(16-4)10(15)7-9(11)14/h7-8H,5-6,15H2,1-4H3
InChIKeyFZXGRMXJKQKHSH-UHFFFAOYSA-N
MW241.31 g/mol
LogP3.23
Rot. Bonds4

About 4-(3,3-dimethylbutoxy)-5-fluoro-2-methoxyaniline

4-(3,3-dimethylbutoxy)-5-fluoro-2-methoxyaniline (PubChem CID 107259923) has the molecular formula C13H20FNO2 and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-(3,3-dimethylbutoxy)-5-fluoro-2-methoxyaniline.

Molecular Properties

Compound Name4-(3,3-dimethylbutoxy)-5-fluoro-2-methoxyaniline
PubChem CID107259923
Molecular FormulaC13H20FNO2
Molecular Weight241.31 g/mol
Exact Mass241.15
IUPAC Name4-(3,3-dimethylbutoxy)-5-fluoro-2-methoxyaniline
SMILESCOc1cc(OCCC(C)(C)C)c(F)cc1N
InChIInChI=1S/C13H20FNO2/c1-13(2,3)5-6-17-11-8-12(16-4)10(15)7-9(11)14/h7-8H,5-6,15H2,1-4H3
InChIKeyFZXGRMXJKQKHSH-UHFFFAOYSA-N
XLogP3.23
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethoxy)-2-(3,3-dimethylbutoxy)-5-fluoroaniline
CID 66232211
5-fluoro-4-methoxy-2-(2,2,2-trifluoroethoxy)aniline
CID 63599497
4-ethoxy-5-fluoro-2-(2-methoxyethoxy)aniline
CID 63593955
5-fluoro-2-methoxy-4-(2-propoxyphenoxy)aniline
CID 107259802
2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258755
2-(cyclopropylmethoxy)-5-fluoro-4-methoxyaniline
CID 63599683
4-ethoxy-5-fluoro-2-[(2-methylpropan-2-yl)oxy]aniline
CID 63593249
4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene
CID 114672544
1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258668
2-[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]ethanamine
CID 54958248
4-butoxy-5-fluorobenzene-1,2-diamine
CID 170437526
4-(2-ethoxyphenoxy)-5-fluoro-2-methoxyaniline
CID 107259770

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutoxy)-5-fluoro-2-methoxyaniline?
The IUPAC name of 4-(3,3-dimethylbutoxy)-5-fluoro-2-methoxyaniline (CID 107259923) is 4-(3,3-dimethylbutoxy)-5-fluoro-2-methoxyaniline.
What is the SMILES notation for 4-(3,3-dimethylbutoxy)-5-fluoro-2-methoxyaniline?
The canonical SMILES for 4-(3,3-dimethylbutoxy)-5-fluoro-2-methoxyaniline is COc1cc(OCCC(C)(C)C)c(F)cc1N.
What is the InChIKey of 4-(3,3-dimethylbutoxy)-5-fluoro-2-methoxyaniline?
The InChIKey is FZXGRMXJKQKHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2/c1-13(2,3)5-6-17-11-8-12(16-4)10(15)7-9(11)14/h7-8H,5-6,15H2,1-4H3.
What are the key properties of 4-(3,3-dimethylbutoxy)-5-fluoro-2-methoxyaniline?
4-(3,3-dimethylbutoxy)-5-fluoro-2-methoxyaniline has a molecular weight of 241.31 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutoxy)-5-fluoro-2-methoxyaniline is sourced from PubChem (CID 107259923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).