5,6,7-trifluoroquinazoline

C8H3F3N2 — CID 91514521

IUPAC5,6,7-trifluoroquinazoline
SMILESFc1cc2ncncc2c(F)c1F
InChIInChI=1S/C8H3F3N2/c9-5-1-6-4(2-12-3-13-6)7(10)8(5)11/h1-3H
InChIKeyKOMPVQHSIVGXTM-UHFFFAOYSA-N
MW184.12 g/mol
LogP2.05
Rot. Bonds

About 5,6,7-trifluoroquinazoline

5,6,7-trifluoroquinazoline (PubChem CID 91514521) has the molecular formula C8H3F3N2 and a molecular weight of 184.12 g/mol. Its IUPAC name is 5,6,7-trifluoroquinazoline.

Molecular Properties

Compound Name5,6,7-trifluoroquinazoline
PubChem CID91514521
Molecular FormulaC8H3F3N2
Molecular Weight184.12 g/mol
Exact Mass184.02
IUPAC Name5,6,7-trifluoroquinazoline
SMILESFc1cc2ncncc2c(F)c1F
InChIInChI=1S/C8H3F3N2/c9-5-1-6-4(2-12-3-13-6)7(10)8(5)11/h1-3H
InChIKeyKOMPVQHSIVGXTM-UHFFFAOYSA-N
XLogP2.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.12
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trifluoroquinazoline?
The IUPAC name of 5,6,7-trifluoroquinazoline (CID 91514521) is 5,6,7-trifluoroquinazoline.
What is the SMILES notation for 5,6,7-trifluoroquinazoline?
The canonical SMILES for 5,6,7-trifluoroquinazoline is Fc1cc2ncncc2c(F)c1F.
What is the InChIKey of 5,6,7-trifluoroquinazoline?
The InChIKey is KOMPVQHSIVGXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N2/c9-5-1-6-4(2-12-3-13-6)7(10)8(5)11/h1-3H.
What are the key properties of 5,6,7-trifluoroquinazoline?
5,6,7-trifluoroquinazoline has a molecular weight of 184.12 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trifluoroquinazoline is sourced from PubChem (CID 91514521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).