4-fluoro-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline

C21H20FNO2 — CID 54796483

IUPAC4-fluoro-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline
SMILESFc1ccc(NCc2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C21H20FNO2/c22-18-10-12-19(13-11-18)23-16-17-6-4-5-9-21(17)25-15-14-24-20-7-2-1-3-8-20/h1-13,23H,14-16H2
InChIKeyDVVMLBDJISQSNQ-UHFFFAOYSA-N
MW337.39 g/mol
LogP4.90
Rot. Bonds8

About 4-fluoro-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline

4-fluoro-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline (PubChem CID 54796483) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 4-fluoro-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline
PubChem CID54796483
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name4-fluoro-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline
SMILESFc1ccc(NCc2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C21H20FNO2/c22-18-10-12-19(13-11-18)23-16-17-6-4-5-9-21(17)25-15-14-24-20-7-2-1-3-8-20/h1-13,23H,14-16H2
InChIKeyDVVMLBDJISQSNQ-UHFFFAOYSA-N
XLogP4.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline
CID 54796466
4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54796489
N-[[2-(2-phenylethoxy)phenyl]methyl]-4-phenylmethoxyaniline
CID 54799401
4-(2-methoxyethoxy)-N-[(2-propoxyphenyl)methyl]aniline
CID 54799789
4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline
CID 54799636
4-ethoxy-N-[(2-propoxyphenyl)methyl]aniline
CID 39386882
3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800929
N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 54799770
N-[[2-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylethoxy)aniline
CID 54802511
4-tert-butyl-N-[[2-(2-methoxyethoxy)phenyl]methyl]aniline
CID 39455772
3-fluoro-N-[[2-(2-methoxyethoxy)phenyl]methyl]aniline
CID 39374232
N-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline
CID 54799405

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline?
The IUPAC name of 4-fluoro-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline (CID 54796483) is 4-fluoro-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline?
The canonical SMILES for 4-fluoro-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline is Fc1ccc(NCc2ccccc2OCCOc2ccccc2)cc1.
What is the InChIKey of 4-fluoro-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline?
The InChIKey is DVVMLBDJISQSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2/c22-18-10-12-19(13-11-18)23-16-17-6-4-5-9-21(17)25-15-14-24-20-7-2-1-3-8-20/h1-13,23H,14-16H2.
What are the key properties of 4-fluoro-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline?
4-fluoro-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline has a molecular weight of 337.39 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 54796483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).