4-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]aniline

C21H20FNO2 — CID 784421

IUPAC4-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2ccc(F)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C21H20FNO2/c1-24-21-13-17(14-23-19-10-8-18(22)9-11-19)7-12-20(21)25-15-16-5-3-2-4-6-16/h2-13,23H,14-15H2,1H3
InChIKeyTWLFJLIHFZCANB-UHFFFAOYSA-N
MW337.39 g/mol
LogP5.03
Rot. Bonds7

About 4-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]aniline

4-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]aniline (PubChem CID 784421) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 4-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]aniline
PubChem CID784421
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name4-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2ccc(F)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C21H20FNO2/c1-24-21-13-17(14-23-19-10-8-18(22)9-11-19)7-12-20(21)25-15-16-5-3-2-4-6-16/h2-13,23H,14-15H2,1H3
InChIKeyTWLFJLIHFZCANB-UHFFFAOYSA-N
XLogP5.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.39
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]aniline?
The IUPAC name of 4-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]aniline (CID 784421) is 4-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]aniline?
The canonical SMILES for 4-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]aniline is COc1cc(CNc2ccc(F)cc2)ccc1OCc1ccccc1.
What is the InChIKey of 4-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]aniline?
The InChIKey is TWLFJLIHFZCANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2/c1-24-21-13-17(14-23-19-10-8-18(22)9-11-19)7-12-20(21)25-15-16-5-3-2-4-6-16/h2-13,23H,14-15H2,1H3.
What are the key properties of 4-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]aniline?
4-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]aniline has a molecular weight of 337.39 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]aniline is sourced from PubChem (CID 784421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).