3-[(2,3-dimethyl-5-phenylphenyl)methylamino]-2,4-difluorophenol

C21H19F2NO — CID 89444095

IUPAC3-[(2,3-dimethyl-5-phenylphenyl)methylamino]-2,4-difluorophenol
SMILESCc1cc(-c2ccccc2)cc(CNc2c(F)ccc(O)c2F)c1C
InChIInChI=1S/C21H19F2NO/c1-13-10-16(15-6-4-3-5-7-15)11-17(14(13)2)12-24-21-18(22)8-9-19(25)20(21)23/h3-11,24-25H,12H2,1-2H3
InChIKeyBJCSSFZSOBLOCB-UHFFFAOYSA-N
MW339.39 g/mol
LogP5.57
Rot. Bonds4

About 3-[(2,3-dimethyl-5-phenylphenyl)methylamino]-2,4-difluorophenol

3-[(2,3-dimethyl-5-phenylphenyl)methylamino]-2,4-difluorophenol (PubChem CID 89444095) has the molecular formula C21H19F2NO and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-[(2,3-dimethyl-5-phenylphenyl)methylamino]-2,4-difluorophenol.

Molecular Properties

Compound Name3-[(2,3-dimethyl-5-phenylphenyl)methylamino]-2,4-difluorophenol
PubChem CID89444095
Molecular FormulaC21H19F2NO
Molecular Weight339.39 g/mol
Exact Mass339.14
IUPAC Name3-[(2,3-dimethyl-5-phenylphenyl)methylamino]-2,4-difluorophenol
SMILESCc1cc(-c2ccccc2)cc(CNc2c(F)ccc(O)c2F)c1C
InChIInChI=1S/C21H19F2NO/c1-13-10-16(15-6-4-3-5-7-15)11-17(14(13)2)12-24-21-18(22)8-9-19(25)20(21)23/h3-11,24-25H,12H2,1-2H3
InChIKeyBJCSSFZSOBLOCB-UHFFFAOYSA-N
XLogP5.57
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.39
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethyl-5-phenylphenyl)methylamino]-2,4-difluorophenol?
The IUPAC name of 3-[(2,3-dimethyl-5-phenylphenyl)methylamino]-2,4-difluorophenol (CID 89444095) is 3-[(2,3-dimethyl-5-phenylphenyl)methylamino]-2,4-difluorophenol.
What is the SMILES notation for 3-[(2,3-dimethyl-5-phenylphenyl)methylamino]-2,4-difluorophenol?
The canonical SMILES for 3-[(2,3-dimethyl-5-phenylphenyl)methylamino]-2,4-difluorophenol is Cc1cc(-c2ccccc2)cc(CNc2c(F)ccc(O)c2F)c1C.
What is the InChIKey of 3-[(2,3-dimethyl-5-phenylphenyl)methylamino]-2,4-difluorophenol?
The InChIKey is BJCSSFZSOBLOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO/c1-13-10-16(15-6-4-3-5-7-15)11-17(14(13)2)12-24-21-18(22)8-9-19(25)20(21)23/h3-11,24-25H,12H2,1-2H3.
What are the key properties of 3-[(2,3-dimethyl-5-phenylphenyl)methylamino]-2,4-difluorophenol?
3-[(2,3-dimethyl-5-phenylphenyl)methylamino]-2,4-difluorophenol has a molecular weight of 339.39 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethyl-5-phenylphenyl)methylamino]-2,4-difluorophenol is sourced from PubChem (CID 89444095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).