6-chloro-N-[1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethenyl]-4,5-dimethylpyridin-2-amine

C19H17ClF2N2O2 — CID 89228843

IUPAC6-chloro-N-[1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethenyl]-4,5-dimethylpyridin-2-amine
SMILESC=C(Nc1cc(C)c(C)c(Cl)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C19H17ClF2N2O2/c1-10-8-16(24-17(20)11(10)2)23-12(3)18(6-7-18)13-4-5-14-15(9-13)26-19(21,22)25-14/h4-5,8-9H,3,6-7H2,1-2H3,(H,23,24)
InChIKeyPAFZKTBODPNEEW-UHFFFAOYSA-N
MW378.81 g/mol
LogP5.33
Rot. Bonds4

About 6-chloro-N-[1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethenyl]-4,5-dimethylpyridin-2-amine

6-chloro-N-[1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethenyl]-4,5-dimethylpyridin-2-amine (PubChem CID 89228843) has the molecular formula C19H17ClF2N2O2 and a molecular weight of 378.81 g/mol. Its IUPAC name is 6-chloro-N-[1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethenyl]-4,5-dimethylpyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-[1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethenyl]-4,5-dimethylpyridin-2-amine
PubChem CID89228843
Molecular FormulaC19H17ClF2N2O2
Molecular Weight378.81 g/mol
Exact Mass378.09
IUPAC Name6-chloro-N-[1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethenyl]-4,5-dimethylpyridin-2-amine
SMILESC=C(Nc1cc(C)c(C)c(Cl)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C19H17ClF2N2O2/c1-10-8-16(24-17(20)11(10)2)23-12(3)18(6-7-18)13-4-5-14-15(9-13)26-19(21,22)25-14/h4-5,8-9H,3,6-7H2,1-2H3,(H,23,24)
InChIKeyPAFZKTBODPNEEW-UHFFFAOYSA-N
XLogP5.33
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.81
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethenyl]-4,5-dimethylpyridin-2-amine?
The IUPAC name of 6-chloro-N-[1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethenyl]-4,5-dimethylpyridin-2-amine (CID 89228843) is 6-chloro-N-[1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethenyl]-4,5-dimethylpyridin-2-amine.
What is the SMILES notation for 6-chloro-N-[1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethenyl]-4,5-dimethylpyridin-2-amine?
The canonical SMILES for 6-chloro-N-[1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethenyl]-4,5-dimethylpyridin-2-amine is C=C(Nc1cc(C)c(C)c(Cl)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 6-chloro-N-[1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethenyl]-4,5-dimethylpyridin-2-amine?
The InChIKey is PAFZKTBODPNEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N2O2/c1-10-8-16(24-17(20)11(10)2)23-12(3)18(6-7-18)13-4-5-14-15(9-13)26-19(21,22)25-14/h4-5,8-9H,3,6-7H2,1-2H3,(H,23,24).
What are the key properties of 6-chloro-N-[1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethenyl]-4,5-dimethylpyridin-2-amine?
6-chloro-N-[1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethenyl]-4,5-dimethylpyridin-2-amine has a molecular weight of 378.81 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethenyl]-4,5-dimethylpyridin-2-amine is sourced from PubChem (CID 89228843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).