2-chloro-7-fluoro-4aH-quinazolin-4-imine

C8H5ClFN3 — CID 146674753

IUPAC2-chloro-7-fluoro-4aH-quinazolin-4-imine
SMILES[H]/N=C1\N=C(Cl)N=C2C=C(F)C=CC21
InChIInChI=1S/C8H5ClFN3/c9-8-12-6-3-4(10)1-2-5(6)7(11)13-8/h1-3,5,11H/b11-7-
InChIKeyDENANGCSXAPVGF-XFFZJAGNSA-N
MW197.60 g/mol
LogP2.05
Rot. Bonds

About 2-chloro-7-fluoro-4aH-quinazolin-4-imine

2-chloro-7-fluoro-4aH-quinazolin-4-imine (PubChem CID 146674753) has the molecular formula C8H5ClFN3 and a molecular weight of 197.60 g/mol. Its IUPAC name is 2-chloro-7-fluoro-4aH-quinazolin-4-imine.

Molecular Properties

Compound Name2-chloro-7-fluoro-4aH-quinazolin-4-imine
PubChem CID146674753
Molecular FormulaC8H5ClFN3
Molecular Weight197.60 g/mol
Exact Mass197.02
IUPAC Name2-chloro-7-fluoro-4aH-quinazolin-4-imine
SMILES[H]/N=C1\N=C(Cl)N=C2C=C(F)C=CC21
InChIInChI=1S/C8H5ClFN3/c9-8-12-6-3-4(10)1-2-5(6)7(11)13-8/h1-3,5,11H/b11-7-
InChIKeyDENANGCSXAPVGF-XFFZJAGNSA-N
XLogP2.05
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.60
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-fluoro-4aH-quinazolin-4-imine?
The IUPAC name of 2-chloro-7-fluoro-4aH-quinazolin-4-imine (CID 146674753) is 2-chloro-7-fluoro-4aH-quinazolin-4-imine.
What is the SMILES notation for 2-chloro-7-fluoro-4aH-quinazolin-4-imine?
The canonical SMILES for 2-chloro-7-fluoro-4aH-quinazolin-4-imine is [H]/N=C1\N=C(Cl)N=C2C=C(F)C=CC21.
What is the InChIKey of 2-chloro-7-fluoro-4aH-quinazolin-4-imine?
The InChIKey is DENANGCSXAPVGF-XFFZJAGNSA-N. The full InChI is InChI=1S/C8H5ClFN3/c9-8-12-6-3-4(10)1-2-5(6)7(11)13-8/h1-3,5,11H/b11-7-.
What are the key properties of 2-chloro-7-fluoro-4aH-quinazolin-4-imine?
2-chloro-7-fluoro-4aH-quinazolin-4-imine has a molecular weight of 197.60 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-fluoro-4aH-quinazolin-4-imine is sourced from PubChem (CID 146674753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).