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

C11H12ClF2N3 — CID 135458393

IUPAC5-chloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine
SMILESCC1N/C(=N\CC(F)F)Nc2cccc(Cl)c21
InChIInChI=1S/C11H12ClF2N3/c1-6-10-7(12)3-2-4-8(10)17-11(16-6)15-5-9(13)14/h2-4,6,9H,5H2,1H3,(H2,15,16,17)
InChIKeyJDPGHZDOBUGUDU-UHFFFAOYSA-N
MW259.69 g/mol
LogP3.04
Rot. Bonds2

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

5-chloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine (PubChem CID 135458393) has the molecular formula C11H12ClF2N3 and a molecular weight of 259.69 g/mol. Its IUPAC name is 5-chloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine.

Molecular Properties

Compound Name5-chloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine
PubChem CID135458393
Molecular FormulaC11H12ClF2N3
Molecular Weight259.69 g/mol
Exact Mass259.07
IUPAC Name5-chloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine
SMILESCC1N/C(=N\CC(F)F)Nc2cccc(Cl)c21
InChIInChI=1S/C11H12ClF2N3/c1-6-10-7(12)3-2-4-8(10)17-11(16-6)15-5-9(13)14/h2-4,6,9H,5H2,1H3,(H2,15,16,17)
InChIKeyJDPGHZDOBUGUDU-UHFFFAOYSA-N
XLogP3.04
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-chloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine with MolForge

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Related Compounds

5-Chloro-1,4-dihydroquinazolin-2-amine
CID 13702393
5-Chloro-4-methyl-1,4-dihydroquinazolin-2-amine
CID 16006492
5-Chloro-4-ethyl-1,4-dihydroquinazolin-2-amine
CID 44455973
2-Amino-7-chloro-3,4-dihydroquinazoline
CID 10035245
5-Chloro-N,4-dimethyl-1,4-dihydroquinazolin-2-amine
CID 135458392
5,6-Dichloro-N,4-dimethyl-1,4-dihydroquinazolin-2-amine
CID 135458394
5,6-dichloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine
CID 135458410
5,8-dichloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine
CID 136116062
(4R)-5-chloro-4-methyl-1,4-dihydroquinazolin-2-amine
CID 44455962
(4S)-5-chloro-4-methyl-1,4-dihydroquinazolin-2-amine
CID 44456033
5-Chloro-1,4-dihydroquinazolin-2-amine;hydrobromide
CID 45263888
7-Chloro-1,4-dihydroquinazolin-2-amine;hydroiodide
CID 45266001

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine?
The IUPAC name of 5-chloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine (CID 135458393) is 5-chloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine.
What is the SMILES notation for 5-chloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine?
The canonical SMILES for 5-chloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine is CC1N/C(=N\CC(F)F)Nc2cccc(Cl)c21.
What is the InChIKey of 5-chloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine?
The InChIKey is JDPGHZDOBUGUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2N3/c1-6-10-7(12)3-2-4-8(10)17-11(16-6)15-5-9(13)14/h2-4,6,9H,5H2,1H3,(H2,15,16,17).
What are the key properties of 5-chloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine?
5-chloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine has a molecular weight of 259.69 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine is sourced from PubChem (CID 135458393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).