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

C19H11Cl2F3N2O2 — CID 71105448

IUPAC5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]pyridin-2-amine
SMILESFc1ccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c(Cl)c1
InChIInChI=1S/C19H11Cl2F3N2O2/c20-14-5-12(22)3-1-11(14)9-26-18-4-2-10(8-25-18)13-6-16-17(7-15(13)21)28-19(23,24)27-16/h1-8H,9H2,(H,25,26)
InChIKeyIFUIPGPHXJOQGH-UHFFFAOYSA-N
MW427.21 g/mol
LogP6.13
Rot. Bonds4

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

5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]pyridin-2-amine (PubChem CID 71105448) has the molecular formula C19H11Cl2F3N2O2 and a molecular weight of 427.21 g/mol. Its IUPAC name is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]pyridin-2-amine
PubChem CID71105448
Molecular FormulaC19H11Cl2F3N2O2
Molecular Weight427.21 g/mol
Exact Mass426.01
IUPAC Name5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]pyridin-2-amine
SMILESFc1ccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c(Cl)c1
InChIInChI=1S/C19H11Cl2F3N2O2/c20-14-5-12(22)3-1-11(14)9-26-18-4-2-10(8-25-18)13-6-16-17(7-15(13)21)28-19(23,24)27-16/h1-8H,9H2,(H,25,26)
InChIKeyIFUIPGPHXJOQGH-UHFFFAOYSA-N
XLogP6.13
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.21
LogP ≤ 56.13
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-chloro-4-fluorophenyl)methyl]pyridin-2-amine?
The IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]pyridin-2-amine (CID 71105448) is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]pyridin-2-amine?
The canonical SMILES for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]pyridin-2-amine is Fc1ccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c(Cl)c1.
What is the InChIKey of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]pyridin-2-amine?
The InChIKey is IFUIPGPHXJOQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2F3N2O2/c20-14-5-12(22)3-1-11(14)9-26-18-4-2-10(8-25-18)13-6-16-17(7-15(13)21)28-19(23,24)27-16/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-chloro-4-fluorophenyl)methyl]pyridin-2-amine?
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]pyridin-2-amine has a molecular weight of 427.21 g/mol, XLogP of 6.13, 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-chloro-4-fluorophenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 71105448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).