5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyridin-2-amine

C20H13F5N2O2 — CID 71105456

IUPAC5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyridin-2-amine
SMILESCc1cc2c(cc1-c1ccc(NCc3c(F)cc(F)cc3F)nc1)OC(F)(F)O2
InChIInChI=1S/C20H13F5N2O2/c1-10-4-17-18(29-20(24,25)28-17)7-13(10)11-2-3-19(26-8-11)27-9-14-15(22)5-12(21)6-16(14)23/h2-8H,9H2,1H3,(H,26,27)
InChIKeyZAUMSRIEMSHLCO-UHFFFAOYSA-N
MW408.33 g/mol
LogP5.41
Rot. Bonds4

About 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyridin-2-amine

5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyridin-2-amine (PubChem CID 71105456) has the molecular formula C20H13F5N2O2 and a molecular weight of 408.33 g/mol. Its IUPAC name is 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyridin-2-amine
PubChem CID71105456
Molecular FormulaC20H13F5N2O2
Molecular Weight408.33 g/mol
Exact Mass408.09
IUPAC Name5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyridin-2-amine
SMILESCc1cc2c(cc1-c1ccc(NCc3c(F)cc(F)cc3F)nc1)OC(F)(F)O2
InChIInChI=1S/C20H13F5N2O2/c1-10-4-17-18(29-20(24,25)28-17)7-13(10)11-2-3-19(26-8-11)27-9-14-15(22)5-12(21)6-16(14)23/h2-8H,9H2,1H3,(H,26,27)
InChIKeyZAUMSRIEMSHLCO-UHFFFAOYSA-N
XLogP5.41
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.33
LogP ≤ 55.41
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-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyridin-2-amine?
The IUPAC name of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyridin-2-amine (CID 71105456) is 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyridin-2-amine?
The canonical SMILES for 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyridin-2-amine is Cc1cc2c(cc1-c1ccc(NCc3c(F)cc(F)cc3F)nc1)OC(F)(F)O2.
What is the InChIKey of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyridin-2-amine?
The InChIKey is ZAUMSRIEMSHLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N2O2/c1-10-4-17-18(29-20(24,25)28-17)7-13(10)11-2-3-19(26-8-11)27-9-14-15(22)5-12(21)6-16(14)23/h2-8H,9H2,1H3,(H,26,27).
What are the key properties of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyridin-2-amine?
5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyridin-2-amine has a molecular weight of 408.33 g/mol, XLogP of 5.41, 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-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 71105456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).