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

C19H11Cl2F3N2O2 — CID 71086621

IUPAC5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-3-fluorophenyl)methyl]pyridin-2-amine
SMILESFc1cccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1Cl
InChIInChI=1S/C19H11Cl2F3N2O2/c20-13-7-16-15(27-19(23,24)28-16)6-12(13)10-4-5-17(25-8-10)26-9-11-2-1-3-14(22)18(11)21/h1-8H,9H2,(H,25,26)
InChIKeyVNKRULBLDZWQMS-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-3-fluorophenyl)methyl]pyridin-2-amine

5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-3-fluorophenyl)methyl]pyridin-2-amine (PubChem CID 71086621) 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-3-fluorophenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-3-fluorophenyl)methyl]pyridin-2-amine
PubChem CID71086621
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-3-fluorophenyl)methyl]pyridin-2-amine
SMILESFc1cccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1Cl
InChIInChI=1S/C19H11Cl2F3N2O2/c20-13-7-16-15(27-19(23,24)28-16)6-12(13)10-4-5-17(25-8-10)26-9-11-2-1-3-14(22)18(11)21/h1-8H,9H2,(H,25,26)
InChIKeyVNKRULBLDZWQMS-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-3-fluorophenyl)methyl]pyridin-2-amine?
The IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-3-fluorophenyl)methyl]pyridin-2-amine (CID 71086621) is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-3-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-3-fluorophenyl)methyl]pyridin-2-amine?
The canonical SMILES for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-3-fluorophenyl)methyl]pyridin-2-amine is Fc1cccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1Cl.
What is the InChIKey of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-3-fluorophenyl)methyl]pyridin-2-amine?
The InChIKey is VNKRULBLDZWQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2F3N2O2/c20-13-7-16-15(27-19(23,24)28-16)6-12(13)10-4-5-17(25-8-10)26-9-11-2-1-3-14(22)18(11)21/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-3-fluorophenyl)methyl]pyridin-2-amine?
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-3-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-3-fluorophenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 71086621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).