3-[[5-(3,5-difluorophenyl)-2,3-dimethylphenyl]methylamino]-2,4-difluorophenol

C21H17F4NO — CID 89443705

IUPAC3-[[5-(3,5-difluorophenyl)-2,3-dimethylphenyl]methylamino]-2,4-difluorophenol
SMILESCc1cc(-c2cc(F)cc(F)c2)cc(CNc2c(F)ccc(O)c2F)c1C
InChIInChI=1S/C21H17F4NO/c1-11-5-13(14-7-16(22)9-17(23)8-14)6-15(12(11)2)10-26-21-18(24)3-4-19(27)20(21)25/h3-9,26-27H,10H2,1-2H3
InChIKeyWOQBLUWVGSJJKI-UHFFFAOYSA-N
MW375.37 g/mol
LogP5.84
Rot. Bonds4

About 3-[[5-(3,5-difluorophenyl)-2,3-dimethylphenyl]methylamino]-2,4-difluorophenol

3-[[5-(3,5-difluorophenyl)-2,3-dimethylphenyl]methylamino]-2,4-difluorophenol (PubChem CID 89443705) has the molecular formula C21H17F4NO and a molecular weight of 375.37 g/mol. Its IUPAC name is 3-[[5-(3,5-difluorophenyl)-2,3-dimethylphenyl]methylamino]-2,4-difluorophenol.

Molecular Properties

Compound Name3-[[5-(3,5-difluorophenyl)-2,3-dimethylphenyl]methylamino]-2,4-difluorophenol
PubChem CID89443705
Molecular FormulaC21H17F4NO
Molecular Weight375.37 g/mol
Exact Mass375.12
IUPAC Name3-[[5-(3,5-difluorophenyl)-2,3-dimethylphenyl]methylamino]-2,4-difluorophenol
SMILESCc1cc(-c2cc(F)cc(F)c2)cc(CNc2c(F)ccc(O)c2F)c1C
InChIInChI=1S/C21H17F4NO/c1-11-5-13(14-7-16(22)9-17(23)8-14)6-15(12(11)2)10-26-21-18(24)3-4-19(27)20(21)25/h3-9,26-27H,10H2,1-2H3
InChIKeyWOQBLUWVGSJJKI-UHFFFAOYSA-N
XLogP5.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.37
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3,5-difluorophenyl)-2,3-dimethylphenyl]methylamino]-2,4-difluorophenol?
The IUPAC name of 3-[[5-(3,5-difluorophenyl)-2,3-dimethylphenyl]methylamino]-2,4-difluorophenol (CID 89443705) is 3-[[5-(3,5-difluorophenyl)-2,3-dimethylphenyl]methylamino]-2,4-difluorophenol.
What is the SMILES notation for 3-[[5-(3,5-difluorophenyl)-2,3-dimethylphenyl]methylamino]-2,4-difluorophenol?
The canonical SMILES for 3-[[5-(3,5-difluorophenyl)-2,3-dimethylphenyl]methylamino]-2,4-difluorophenol is Cc1cc(-c2cc(F)cc(F)c2)cc(CNc2c(F)ccc(O)c2F)c1C.
What is the InChIKey of 3-[[5-(3,5-difluorophenyl)-2,3-dimethylphenyl]methylamino]-2,4-difluorophenol?
The InChIKey is WOQBLUWVGSJJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4NO/c1-11-5-13(14-7-16(22)9-17(23)8-14)6-15(12(11)2)10-26-21-18(24)3-4-19(27)20(21)25/h3-9,26-27H,10H2,1-2H3.
What are the key properties of 3-[[5-(3,5-difluorophenyl)-2,3-dimethylphenyl]methylamino]-2,4-difluorophenol?
3-[[5-(3,5-difluorophenyl)-2,3-dimethylphenyl]methylamino]-2,4-difluorophenol has a molecular weight of 375.37 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3,5-difluorophenyl)-2,3-dimethylphenyl]methylamino]-2,4-difluorophenol is sourced from PubChem (CID 89443705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).