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

C20H12ClF5N2O2 — CID 89261734

IUPAC5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESFC1(F)Oc2cc(Cl)c(-c3ccc(NCc4ccccc4C(F)(F)F)nc3)cc2O1
InChIInChI=1S/C20H12ClF5N2O2/c21-15-8-17-16(29-20(25,26)30-17)7-13(15)11-5-6-18(27-9-11)28-10-12-3-1-2-4-14(12)19(22,23)24/h1-9H,10H2,(H,27,28)
InChIKeyBJQUHVVNESMJPK-UHFFFAOYSA-N
MW442.77 g/mol
LogP6.35
Rot. Bonds4

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

5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (PubChem CID 89261734) has the molecular formula C20H12ClF5N2O2 and a molecular weight of 442.77 g/mol. Its IUPAC name is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
PubChem CID89261734
Molecular FormulaC20H12ClF5N2O2
Molecular Weight442.77 g/mol
Exact Mass442.05
IUPAC Name5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESFC1(F)Oc2cc(Cl)c(-c3ccc(NCc4ccccc4C(F)(F)F)nc3)cc2O1
InChIInChI=1S/C20H12ClF5N2O2/c21-15-8-17-16(29-20(25,26)30-17)7-13(15)11-5-6-18(27-9-11)28-10-12-3-1-2-4-14(12)19(22,23)24/h1-9H,10H2,(H,27,28)
InChIKeyBJQUHVVNESMJPK-UHFFFAOYSA-N
XLogP6.35
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 56.35
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-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (CID 89261734) is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.
What is the SMILES notation for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The canonical SMILES for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is FC1(F)Oc2cc(Cl)c(-c3ccc(NCc4ccccc4C(F)(F)F)nc3)cc2O1.
What is the InChIKey of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The InChIKey is BJQUHVVNESMJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF5N2O2/c21-15-8-17-16(29-20(25,26)30-17)7-13(15)11-5-6-18(27-9-11)28-10-12-3-1-2-4-14(12)19(22,23)24/h1-9H,10H2,(H,27,28).
What are the key properties of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine has a molecular weight of 442.77 g/mol, XLogP of 6.35, 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-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is sourced from PubChem (CID 89261734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).