5,6-dichloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine

C11H11Cl2F2N3 — CID 135458410

IUPAC5,6-dichloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine
SMILESCC1N/C(=N\CC(F)F)Nc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C11H11Cl2F2N3/c1-5-9-7(3-2-6(12)10(9)13)18-11(17-5)16-4-8(14)15/h2-3,5,8H,4H2,1H3,(H2,16,17,18)
InChIKeyKNZNKJDEMHGXSO-UHFFFAOYSA-N
MW294.13 g/mol
LogP3.69
Rot. Bonds2

About 5,6-dichloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine

5,6-dichloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine (PubChem CID 135458410) has the molecular formula C11H11Cl2F2N3 and a molecular weight of 294.13 g/mol. Its IUPAC name is 5,6-dichloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine.

Molecular Properties

Compound Name5,6-dichloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine
PubChem CID135458410
Molecular FormulaC11H11Cl2F2N3
Molecular Weight294.13 g/mol
Exact Mass293.03
IUPAC Name5,6-dichloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine
SMILESCC1N/C(=N\CC(F)F)Nc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C11H11Cl2F2N3/c1-5-9-7(3-2-6(12)10(9)13)18-11(17-5)16-4-8(14)15/h2-3,5,8H,4H2,1H3,(H2,16,17,18)
InChIKeyKNZNKJDEMHGXSO-UHFFFAOYSA-N
XLogP3.69
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine?
The IUPAC name of 5,6-dichloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine (CID 135458410) is 5,6-dichloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine.
What is the SMILES notation for 5,6-dichloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine?
The canonical SMILES for 5,6-dichloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine is CC1N/C(=N\CC(F)F)Nc2ccc(Cl)c(Cl)c21.
What is the InChIKey of 5,6-dichloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine?
The InChIKey is KNZNKJDEMHGXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2F2N3/c1-5-9-7(3-2-6(12)10(9)13)18-11(17-5)16-4-8(14)15/h2-3,5,8H,4H2,1H3,(H2,16,17,18).
What are the key properties of 5,6-dichloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine?
5,6-dichloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine has a molecular weight of 294.13 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine is sourced from PubChem (CID 135458410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).