5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine

C21H16F4N2O2 — CID 71105379

IUPAC5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine
SMILESCc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)nc1)OCC(F)(F)O2
InChIInChI=1S/C21H16F4N2O2/c1-12-7-19-18(28-11-21(24,25)29-19)8-14(12)13-5-6-20(26-9-13)27-10-15-16(22)3-2-4-17(15)23/h2-9H,10-11H2,1H3,(H,26,27)
InChIKeyQFAQCYFGLDCDMI-UHFFFAOYSA-N
MW404.36 g/mol
LogP5.31
Rot. Bonds4

About 5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine

5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine (PubChem CID 71105379) has the molecular formula C21H16F4N2O2 and a molecular weight of 404.36 g/mol. Its IUPAC name is 5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine
PubChem CID71105379
Molecular FormulaC21H16F4N2O2
Molecular Weight404.36 g/mol
Exact Mass404.11
IUPAC Name5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine
SMILESCc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)nc1)OCC(F)(F)O2
InChIInChI=1S/C21H16F4N2O2/c1-12-7-19-18(28-11-21(24,25)29-19)8-14(12)13-5-6-20(26-9-13)27-10-15-16(22)3-2-4-17(15)23/h2-9H,10-11H2,1H3,(H,26,27)
InChIKeyQFAQCYFGLDCDMI-UHFFFAOYSA-N
XLogP5.31
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.36
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine?
The IUPAC name of 5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine (CID 71105379) is 5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine?
The canonical SMILES for 5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine is Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)nc1)OCC(F)(F)O2.
What is the InChIKey of 5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine?
The InChIKey is QFAQCYFGLDCDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O2/c1-12-7-19-18(28-11-21(24,25)29-19)8-14(12)13-5-6-20(26-9-13)27-10-15-16(22)3-2-4-17(15)23/h2-9H,10-11H2,1H3,(H,26,27).
What are the key properties of 5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine?
5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine has a molecular weight of 404.36 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 71105379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).