4-[(4-butylphenoxy)methyl]-3-fluoroaniline

C17H20FNO — CID 115492298

IUPAC4-[(4-butylphenoxy)methyl]-3-fluoroaniline
SMILESCCCCc1ccc(OCc2ccc(N)cc2F)cc1
InChIInChI=1S/C17H20FNO/c1-2-3-4-13-5-9-16(10-6-13)20-12-14-7-8-15(19)11-17(14)18/h5-11H,2-4,12,19H2,1H3
InChIKeyMLAZQMLUJKQLTP-UHFFFAOYSA-N
MW273.35 g/mol
LogP4.33
Rot. Bonds6

About 4-[(4-butylphenoxy)methyl]-3-fluoroaniline

4-[(4-butylphenoxy)methyl]-3-fluoroaniline (PubChem CID 115492298) has the molecular formula C17H20FNO and a molecular weight of 273.35 g/mol. Its IUPAC name is 4-[(4-butylphenoxy)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(4-butylphenoxy)methyl]-3-fluoroaniline
PubChem CID115492298
Molecular FormulaC17H20FNO
Molecular Weight273.35 g/mol
Exact Mass273.15
IUPAC Name4-[(4-butylphenoxy)methyl]-3-fluoroaniline
SMILESCCCCc1ccc(OCc2ccc(N)cc2F)cc1
InChIInChI=1S/C17H20FNO/c1-2-3-4-13-5-9-16(10-6-13)20-12-14-7-8-15(19)11-17(14)18/h5-11H,2-4,12,19H2,1H3
InChIKeyMLAZQMLUJKQLTP-UHFFFAOYSA-N
XLogP4.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 54.33
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

4-[(4-butylphenoxy)methyl]aniline
CID 115492301
2-[2-[(4-butylphenoxy)methyl]phenyl]ethanamine
CID 115493361
[4-[(4-butylphenoxy)methyl]-3-methylphenyl]methanamine
CID 114479426
4-chloro-3-[(4-propylphenoxy)methyl]aniline
CID 55191486
4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene
CID 19008316
3-fluoro-4-(naphthalen-2-yloxymethyl)aniline
CID 64767706
4-fluoro-2-[(4-propylphenoxy)methyl]aniline
CID 62548026
1-butyl-4-[(3-fluorophenyl)methoxy]benzene
CID 162218759
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-fluoroaniline
CID 64768695
3-bromo-4-[[4-(2-methoxyethyl)phenoxy]methyl]aniline
CID 60790726
4-chloro-1-[(4-ethylphenoxy)methyl]-2-fluorobenzene
CID 114860237
4-[(2,4,5-trifluorophenyl)methoxy]aniline
CID 22137956

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butylphenoxy)methyl]-3-fluoroaniline?
The IUPAC name of 4-[(4-butylphenoxy)methyl]-3-fluoroaniline (CID 115492298) is 4-[(4-butylphenoxy)methyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(4-butylphenoxy)methyl]-3-fluoroaniline?
The canonical SMILES for 4-[(4-butylphenoxy)methyl]-3-fluoroaniline is CCCCc1ccc(OCc2ccc(N)cc2F)cc1.
What is the InChIKey of 4-[(4-butylphenoxy)methyl]-3-fluoroaniline?
The InChIKey is MLAZQMLUJKQLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO/c1-2-3-4-13-5-9-16(10-6-13)20-12-14-7-8-15(19)11-17(14)18/h5-11H,2-4,12,19H2,1H3.
What are the key properties of 4-[(4-butylphenoxy)methyl]-3-fluoroaniline?
4-[(4-butylphenoxy)methyl]-3-fluoroaniline has a molecular weight of 273.35 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butylphenoxy)methyl]-3-fluoroaniline is sourced from PubChem (CID 115492298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).