4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline

C21H20FNO2 — CID 54796489

IUPAC4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
SMILESFc1ccc(NCc2cccc(OCCOc3ccccc3)c2)cc1
InChIInChI=1S/C21H20FNO2/c22-18-9-11-19(12-10-18)23-16-17-5-4-8-21(15-17)25-14-13-24-20-6-2-1-3-7-20/h1-12,15,23H,13-14,16H2
InChIKeyXPMCTIYZKGWXBR-UHFFFAOYSA-N
MW337.39 g/mol
LogP4.90
Rot. Bonds8

About 4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline

4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline (PubChem CID 54796489) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
PubChem CID54796489
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
SMILESFc1ccc(NCc2cccc(OCCOc3ccccc3)c2)cc1
InChIInChI=1S/C21H20FNO2/c22-18-9-11-19(12-10-18)23-16-17-5-4-8-21(15-17)25-14-13-24-20-6-2-1-3-7-20/h1-12,15,23H,13-14,16H2
InChIKeyXPMCTIYZKGWXBR-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

3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800842
N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799934
4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline
CID 54796497
4-ethoxy-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126125748
4-fluoro-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54796483
4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline
CID 54798860
4-phenoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54796698
3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54797591
3-methoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline
CID 54797531
N-[[3-(2-phenoxyethoxy)phenyl]methyl]-1-phenylmethanamine
CID 54797296
4-(2-methoxyethoxy)-N-[(3-methoxyphenyl)methyl]aniline
CID 43734134
N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801667

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline?
The IUPAC name of 4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline (CID 54796489) is 4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline?
The canonical SMILES for 4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline is Fc1ccc(NCc2cccc(OCCOc3ccccc3)c2)cc1.
What is the InChIKey of 4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline?
The InChIKey is XPMCTIYZKGWXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2/c22-18-9-11-19(12-10-18)23-16-17-5-4-8-21(15-17)25-14-13-24-20-6-2-1-3-7-20/h1-12,15,23H,13-14,16H2.
What are the key properties of 4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline?
4-fluoro-N-[[3-(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-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 54796489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).