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

C19H11ClF4N2O2 — CID 71086607

IUPAC5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine
SMILESFc1cccc(F)c1CNc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C19H11ClF4N2O2/c20-13-7-17-16(27-19(23,24)28-17)6-11(13)10-4-5-18(25-8-10)26-9-12-14(21)2-1-3-15(12)22/h1-8H,9H2,(H,25,26)
InChIKeyNATALHCUHSIDAV-UHFFFAOYSA-N
MW410.75 g/mol
LogP5.61
Rot. Bonds4

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

5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine (PubChem CID 71086607) has the molecular formula C19H11ClF4N2O2 and a molecular weight of 410.75 g/mol. Its IUPAC name is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine
PubChem CID71086607
Molecular FormulaC19H11ClF4N2O2
Molecular Weight410.75 g/mol
Exact Mass410.04
IUPAC Name5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine
SMILESFc1cccc(F)c1CNc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C19H11ClF4N2O2/c20-13-7-17-16(27-19(23,24)28-17)6-11(13)10-4-5-18(25-8-10)26-9-12-14(21)2-1-3-15(12)22/h1-8H,9H2,(H,25,26)
InChIKeyNATALHCUHSIDAV-UHFFFAOYSA-N
XLogP5.61
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.75
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine?
The IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine (CID 71086607) is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine?
The canonical SMILES for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine is Fc1cccc(F)c1CNc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.
What is the InChIKey of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine?
The InChIKey is NATALHCUHSIDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF4N2O2/c20-13-7-17-16(27-19(23,24)28-17)6-11(13)10-4-5-18(25-8-10)26-9-12-14(21)2-1-3-15(12)22/h1-8H,9H2,(H,25,26).
What are the key properties of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine?
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine has a molecular weight of 410.75 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 71086607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).