4-fluoro-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline

C22H20FNO4 — CID 53328518

IUPAC4-fluoro-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline
SMILESCc1ccc(C2OOC(c3ccc(CNc4ccc(F)cc4)cc3)OO2)cc1
InChIInChI=1S/C22H20FNO4/c1-15-2-6-17(7-3-15)21-25-27-22(28-26-21)18-8-4-16(5-9-18)14-24-20-12-10-19(23)11-13-20/h2-13,21-22,24H,14H2,1H3
InChIKeyQGPAWMUJIJKXKL-UHFFFAOYSA-N
MW381.40 g/mol
LogP5.35
Rot. Bonds5

About 4-fluoro-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline

4-fluoro-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline (PubChem CID 53328518) has the molecular formula C22H20FNO4 and a molecular weight of 381.40 g/mol. Its IUPAC name is 4-fluoro-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline
PubChem CID53328518
Molecular FormulaC22H20FNO4
Molecular Weight381.40 g/mol
Exact Mass381.14
IUPAC Name4-fluoro-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline
SMILESCc1ccc(C2OOC(c3ccc(CNc4ccc(F)cc4)cc3)OO2)cc1
InChIInChI=1S/C22H20FNO4/c1-15-2-6-17(7-3-15)21-25-27-22(28-26-21)18-8-4-16(5-9-18)14-24-20-12-10-19(23)11-13-20/h2-13,21-22,24H,14H2,1H3
InChIKeyQGPAWMUJIJKXKL-UHFFFAOYSA-N
XLogP5.35
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.40
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[[4-[(4-methylanilino)methyl]phenyl]methyl]aniline
CID 3313778
4-fluoro-N-[(4-fluorophenyl)methyl]aniline
CID 1133337
3-methyl-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline
CID 53328328
N-[(4-iodophenyl)methyl]-4-methylaniline
CID 60674684
4-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline;hydrochloride
CID 155819299
N-[(4-fluorophenyl)methyl]-4-(methoxymethyl)aniline
CID 83961111
2-[(4-fluorophenyl)methylamino]-5-[(4-methylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208037
N-[(3-fluorophenyl)methyl]-4-methylaniline
CID 23255338
4-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 63645330
N-tert-butylsulfanyl-4-[(4-fluoroanilino)methyl]aniline
CID 59231337
6-N-[(4-fluorophenyl)methyl]-2-methyl-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112872493
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline?
The IUPAC name of 4-fluoro-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline (CID 53328518) is 4-fluoro-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline?
The canonical SMILES for 4-fluoro-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline is Cc1ccc(C2OOC(c3ccc(CNc4ccc(F)cc4)cc3)OO2)cc1.
What is the InChIKey of 4-fluoro-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline?
The InChIKey is QGPAWMUJIJKXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4/c1-15-2-6-17(7-3-15)21-25-27-22(28-26-21)18-8-4-16(5-9-18)14-24-20-12-10-19(23)11-13-20/h2-13,21-22,24H,14H2,1H3.
What are the key properties of 4-fluoro-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline?
4-fluoro-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline has a molecular weight of 381.40 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline is sourced from PubChem (CID 53328518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).