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

C20H15ClF2N2O3 — CID 71105451

IUPAC5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine
SMILESCOc1ccccc1CNc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C20H15ClF2N2O3/c1-26-16-5-3-2-4-13(16)11-25-19-7-6-12(10-24-19)14-8-17-18(9-15(14)21)28-20(22,23)27-17/h2-10H,11H2,1H3,(H,24,25)
InChIKeyATJZJFNKLXGVLI-UHFFFAOYSA-N
MW404.80 g/mol
LogP5.34
Rot. Bonds5

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

5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine (PubChem CID 71105451) has the molecular formula C20H15ClF2N2O3 and a molecular weight of 404.80 g/mol. Its IUPAC name is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine
PubChem CID71105451
Molecular FormulaC20H15ClF2N2O3
Molecular Weight404.80 g/mol
Exact Mass404.07
IUPAC Name5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine
SMILESCOc1ccccc1CNc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C20H15ClF2N2O3/c1-26-16-5-3-2-4-13(16)11-25-19-7-6-12(10-24-19)14-8-17-18(9-15(14)21)28-20(22,23)27-17/h2-10H,11H2,1H3,(H,24,25)
InChIKeyATJZJFNKLXGVLI-UHFFFAOYSA-N
XLogP5.34
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.80
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methoxyphenyl)methyl]pyridin-2-amine?
The IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine (CID 71105451) is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine?
The canonical SMILES for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine is COc1ccccc1CNc1ccc(-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-methoxyphenyl)methyl]pyridin-2-amine?
The InChIKey is ATJZJFNKLXGVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N2O3/c1-26-16-5-3-2-4-13(16)11-25-19-7-6-12(10-24-19)14-8-17-18(9-15(14)21)28-20(22,23)27-17/h2-10H,11H2,1H3,(H,24,25).
What are the key properties of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine?
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine has a molecular weight of 404.80 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxyphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 71105451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).