3-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methylamino]-2,4-dimethylphenol

C22H21F2NO — CID 89443860

IUPAC3-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methylamino]-2,4-dimethylphenol
SMILESCc1cc(CNc2c(C)ccc(O)c2C)c(F)c(-c2cccc(F)c2)c1
InChIInChI=1S/C22H21F2NO/c1-13-9-17(12-25-22-14(2)7-8-20(26)15(22)3)21(24)19(10-13)16-5-4-6-18(23)11-16/h4-11,25-26H,12H2,1-3H3
InChIKeyOEMCALBWZJVHIX-UHFFFAOYSA-N
MW353.41 g/mol
LogP5.87
Rot. Bonds4

About 3-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methylamino]-2,4-dimethylphenol

3-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methylamino]-2,4-dimethylphenol (PubChem CID 89443860) has the molecular formula C22H21F2NO and a molecular weight of 353.41 g/mol. Its IUPAC name is 3-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methylamino]-2,4-dimethylphenol.

Molecular Properties

Compound Name3-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methylamino]-2,4-dimethylphenol
PubChem CID89443860
Molecular FormulaC22H21F2NO
Molecular Weight353.41 g/mol
Exact Mass353.16
IUPAC Name3-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methylamino]-2,4-dimethylphenol
SMILESCc1cc(CNc2c(C)ccc(O)c2C)c(F)c(-c2cccc(F)c2)c1
InChIInChI=1S/C22H21F2NO/c1-13-9-17(12-25-22-14(2)7-8-20(26)15(22)3)21(24)19(10-13)16-5-4-6-18(23)11-16/h4-11,25-26H,12H2,1-3H3
InChIKeyOEMCALBWZJVHIX-UHFFFAOYSA-N
XLogP5.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.41
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methylamino]-2,4-dimethylphenol?
The IUPAC name of 3-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methylamino]-2,4-dimethylphenol (CID 89443860) is 3-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methylamino]-2,4-dimethylphenol.
What is the SMILES notation for 3-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methylamino]-2,4-dimethylphenol?
The canonical SMILES for 3-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methylamino]-2,4-dimethylphenol is Cc1cc(CNc2c(C)ccc(O)c2C)c(F)c(-c2cccc(F)c2)c1.
What is the InChIKey of 3-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methylamino]-2,4-dimethylphenol?
The InChIKey is OEMCALBWZJVHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO/c1-13-9-17(12-25-22-14(2)7-8-20(26)15(22)3)21(24)19(10-13)16-5-4-6-18(23)11-16/h4-11,25-26H,12H2,1-3H3.
What are the key properties of 3-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methylamino]-2,4-dimethylphenol?
3-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methylamino]-2,4-dimethylphenol has a molecular weight of 353.41 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methylamino]-2,4-dimethylphenol is sourced from PubChem (CID 89443860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).