4-amino-2-[chloro(difluoro)methyl]-6-methoxyquinoline-3-carbonitrile

C12H8ClF2N3O — CID 619250

IUPAC4-amino-2-[chloro(difluoro)methyl]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1ccc2nc(C(F)(F)Cl)c(C#N)c(N)c2c1
InChIInChI=1S/C12H8ClF2N3O/c1-19-6-2-3-9-7(4-6)10(17)8(5-16)11(18-9)12(13,14)15/h2-4H,1H3,(H2,17,18)
InChIKeyPZERQLCRFVOEJH-UHFFFAOYSA-N
MW283.67 g/mol
LogP2.99
Rot. Bonds2

About 4-amino-2-[chloro(difluoro)methyl]-6-methoxyquinoline-3-carbonitrile

4-amino-2-[chloro(difluoro)methyl]-6-methoxyquinoline-3-carbonitrile (PubChem CID 619250) has the molecular formula C12H8ClF2N3O and a molecular weight of 283.67 g/mol. Its IUPAC name is 4-amino-2-[chloro(difluoro)methyl]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[chloro(difluoro)methyl]-6-methoxyquinoline-3-carbonitrile
PubChem CID619250
Molecular FormulaC12H8ClF2N3O
Molecular Weight283.67 g/mol
Exact Mass283.03
IUPAC Name4-amino-2-[chloro(difluoro)methyl]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1ccc2nc(C(F)(F)Cl)c(C#N)c(N)c2c1
InChIInChI=1S/C12H8ClF2N3O/c1-19-6-2-3-9-7(4-6)10(17)8(5-16)11(18-9)12(13,14)15/h2-4H,1H3,(H2,17,18)
InChIKeyPZERQLCRFVOEJH-UHFFFAOYSA-N
XLogP2.99
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.67
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[chloro(difluoro)methyl]-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-amino-2-[chloro(difluoro)methyl]-6-methoxyquinoline-3-carbonitrile (CID 619250) is 4-amino-2-[chloro(difluoro)methyl]-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-amino-2-[chloro(difluoro)methyl]-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-amino-2-[chloro(difluoro)methyl]-6-methoxyquinoline-3-carbonitrile is COc1ccc2nc(C(F)(F)Cl)c(C#N)c(N)c2c1.
What is the InChIKey of 4-amino-2-[chloro(difluoro)methyl]-6-methoxyquinoline-3-carbonitrile?
The InChIKey is PZERQLCRFVOEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2N3O/c1-19-6-2-3-9-7(4-6)10(17)8(5-16)11(18-9)12(13,14)15/h2-4H,1H3,(H2,17,18).
What are the key properties of 4-amino-2-[chloro(difluoro)methyl]-6-methoxyquinoline-3-carbonitrile?
4-amino-2-[chloro(difluoro)methyl]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 283.67 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[chloro(difluoro)methyl]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 619250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).