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

C20H13F5N2O2 — CID 71105460

IUPAC5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,3,6-trifluorophenyl)methyl]pyridin-2-amine
SMILESCc1cc2c(cc1-c1ccc(NCc3c(F)ccc(F)c3F)nc1)OC(F)(F)O2
InChIInChI=1S/C20H13F5N2O2/c1-10-6-16-17(29-20(24,25)28-16)7-12(10)11-2-5-18(26-8-11)27-9-13-14(21)3-4-15(22)19(13)23/h2-8H,9H2,1H3,(H,26,27)
InChIKeyPDFKQGIVAGQNLV-UHFFFAOYSA-N
MW408.33 g/mol
LogP5.41
Rot. Bonds4

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

5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,3,6-trifluorophenyl)methyl]pyridin-2-amine (PubChem CID 71105460) 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-[(2,3,6-trifluorophenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,3,6-trifluorophenyl)methyl]pyridin-2-amine
PubChem CID71105460
Molecular FormulaC20H13F5N2O2
Molecular Weight408.33 g/mol
Exact Mass408.09
IUPAC Name5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,3,6-trifluorophenyl)methyl]pyridin-2-amine
SMILESCc1cc2c(cc1-c1ccc(NCc3c(F)ccc(F)c3F)nc1)OC(F)(F)O2
InChIInChI=1S/C20H13F5N2O2/c1-10-6-16-17(29-20(24,25)28-16)7-12(10)11-2-5-18(26-8-11)27-9-13-14(21)3-4-15(22)19(13)23/h2-8H,9H2,1H3,(H,26,27)
InChIKeyPDFKQGIVAGQNLV-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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-[(2,3,6-trifluorophenyl)methyl]pyridin-2-amine?
The IUPAC name of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,3,6-trifluorophenyl)methyl]pyridin-2-amine (CID 71105460) is 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,3,6-trifluorophenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,3,6-trifluorophenyl)methyl]pyridin-2-amine?
The canonical SMILES for 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,3,6-trifluorophenyl)methyl]pyridin-2-amine is Cc1cc2c(cc1-c1ccc(NCc3c(F)ccc(F)c3F)nc1)OC(F)(F)O2.
What is the InChIKey of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,3,6-trifluorophenyl)methyl]pyridin-2-amine?
The InChIKey is PDFKQGIVAGQNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N2O2/c1-10-6-16-17(29-20(24,25)28-16)7-12(10)11-2-5-18(26-8-11)27-9-13-14(21)3-4-15(22)19(13)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-[(2,3,6-trifluorophenyl)methyl]pyridin-2-amine?
5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,3,6-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-[(2,3,6-trifluorophenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 71105460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).