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

C20H15ClF2N2O2 — CID 71105453

IUPACN-[(2-chlorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine
SMILESCc1cc2c(cc1-c1ccc(NCc3ccccc3Cl)nc1)OC(F)(F)O2
InChIInChI=1S/C20H15ClF2N2O2/c1-12-8-17-18(27-20(22,23)26-17)9-15(12)13-6-7-19(24-10-13)25-11-14-4-2-3-5-16(14)21/h2-10H,11H2,1H3,(H,24,25)
InChIKeyOZQKZLXKHACBKG-UHFFFAOYSA-N
MW388.80 g/mol
LogP5.64
Rot. Bonds4

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

N-[(2-chlorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine (PubChem CID 71105453) has the molecular formula C20H15ClF2N2O2 and a molecular weight of 388.80 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine
PubChem CID71105453
Molecular FormulaC20H15ClF2N2O2
Molecular Weight388.80 g/mol
Exact Mass388.08
IUPAC NameN-[(2-chlorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine
SMILESCc1cc2c(cc1-c1ccc(NCc3ccccc3Cl)nc1)OC(F)(F)O2
InChIInChI=1S/C20H15ClF2N2O2/c1-12-8-17-18(27-20(22,23)26-17)9-15(12)13-6-7-19(24-10-13)25-11-14-4-2-3-5-16(14)21/h2-10H,11H2,1H3,(H,24,25)
InChIKeyOZQKZLXKHACBKG-UHFFFAOYSA-N
XLogP5.64
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.80
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine (CID 71105453) is N-[(2-chlorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine is Cc1cc2c(cc1-c1ccc(NCc3ccccc3Cl)nc1)OC(F)(F)O2.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine?
The InChIKey is OZQKZLXKHACBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N2O2/c1-12-8-17-18(27-20(22,23)26-17)9-15(12)13-6-7-19(24-10-13)25-11-14-4-2-3-5-16(14)21/h2-10H,11H2,1H3,(H,24,25).
What are the key properties of N-[(2-chlorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine?
N-[(2-chlorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine has a molecular weight of 388.80 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine is sourced from PubChem (CID 71105453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).