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

C21H18F2N2O2 — CID 71105452

IUPAC5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2-methylphenyl)methyl]pyridin-2-amine
SMILESCc1ccccc1CNc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cn1
InChIInChI=1S/C21H18F2N2O2/c1-13-5-3-4-6-15(13)11-24-20-8-7-16(12-25-20)17-10-19-18(9-14(17)2)26-21(22,23)27-19/h3-10,12H,11H2,1-2H3,(H,24,25)
InChIKeyMBPRBMDDBLSBKX-UHFFFAOYSA-N
MW368.38 g/mol
LogP5.30
Rot. Bonds4

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

5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2-methylphenyl)methyl]pyridin-2-amine (PubChem CID 71105452) has the molecular formula C21H18F2N2O2 and a molecular weight of 368.38 g/mol. Its IUPAC name is 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2-methylphenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2-methylphenyl)methyl]pyridin-2-amine
PubChem CID71105452
Molecular FormulaC21H18F2N2O2
Molecular Weight368.38 g/mol
Exact Mass368.13
IUPAC Name5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2-methylphenyl)methyl]pyridin-2-amine
SMILESCc1ccccc1CNc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cn1
InChIInChI=1S/C21H18F2N2O2/c1-13-5-3-4-6-15(13)11-24-20-8-7-16(12-25-20)17-10-19-18(9-14(17)2)26-21(22,23)27-19/h3-10,12H,11H2,1-2H3,(H,24,25)
InChIKeyMBPRBMDDBLSBKX-UHFFFAOYSA-N
XLogP5.30
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.38
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2-methylphenyl)methyl]pyridin-2-amine?
The IUPAC name of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2-methylphenyl)methyl]pyridin-2-amine (CID 71105452) is 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2-methylphenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2-methylphenyl)methyl]pyridin-2-amine?
The canonical SMILES for 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2-methylphenyl)methyl]pyridin-2-amine is Cc1ccccc1CNc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cn1.
What is the InChIKey of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2-methylphenyl)methyl]pyridin-2-amine?
The InChIKey is MBPRBMDDBLSBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O2/c1-13-5-3-4-6-15(13)11-24-20-8-7-16(12-25-20)17-10-19-18(9-14(17)2)26-21(22,23)27-19/h3-10,12H,11H2,1-2H3,(H,24,25).
What are the key properties of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2-methylphenyl)methyl]pyridin-2-amine?
5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2-methylphenyl)methyl]pyridin-2-amine has a molecular weight of 368.38 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2-methylphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 71105452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).