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

C20H14ClF3N2O2 — CID 71105455

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine
SMILESCc1cc2c(cc1-c1ccc(NCc3c(F)cccc3Cl)nc1)OC(F)(F)O2
InChIInChI=1S/C20H14ClF3N2O2/c1-11-7-17-18(28-20(23,24)27-17)8-13(11)12-5-6-19(25-9-12)26-10-14-15(21)3-2-4-16(14)22/h2-9H,10H2,1H3,(H,25,26)
InChIKeyBYKSGIBZZYJFEU-UHFFFAOYSA-N
MW406.79 g/mol
LogP5.78
Rot. Bonds4

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

N-[(2-chloro-6-fluorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine (PubChem CID 71105455) has the molecular formula C20H14ClF3N2O2 and a molecular weight of 406.79 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine
PubChem CID71105455
Molecular FormulaC20H14ClF3N2O2
Molecular Weight406.79 g/mol
Exact Mass406.07
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine
SMILESCc1cc2c(cc1-c1ccc(NCc3c(F)cccc3Cl)nc1)OC(F)(F)O2
InChIInChI=1S/C20H14ClF3N2O2/c1-11-7-17-18(28-20(23,24)27-17)8-13(11)12-5-6-19(25-9-12)26-10-14-15(21)3-2-4-16(14)22/h2-9H,10H2,1H3,(H,25,26)
InChIKeyBYKSGIBZZYJFEU-UHFFFAOYSA-N
XLogP5.78
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.79
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Zegocractin
CID 122507647
ML315
CID 46926514
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine
CID 75203191
5-(1,3-benzodioxol-5-yl)-N-phenylpyrimidin-4-amine
CID 3233227
5-(1,3-benzodioxol-5-yl)-N-[(3,4-dichlorophenyl)methyl]pyrimidin-4-amine
CID 46926520
2-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine
CID 46172969
N-[(2,6-difluorophenyl)methyl]-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine
CID 71086580
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]pyridin-2-amine
CID 71086592
N-(2,6-difluoro-4-methoxybenzyl)-5-(2,2-difluoro-6-methylbenzo[d][1,3]dioxol-5-yl)pyrimidin-2-amine
CID 71086596
5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine
CID 71086602
5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrimidin-2-amine
CID 71086606
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine
CID 71086607

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine (CID 71105455) is N-[(2-chloro-6-fluorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine is Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3Cl)nc1)OC(F)(F)O2.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine?
The InChIKey is BYKSGIBZZYJFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O2/c1-11-7-17-18(28-20(23,24)27-17)8-13(11)12-5-6-19(25-9-12)26-10-14-15(21)3-2-4-16(14)22/h2-9H,10H2,1H3,(H,25,26).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine?
N-[(2-chloro-6-fluorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine has a molecular weight of 406.79 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine is sourced from PubChem (CID 71105455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).