4-diethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]quinazoline

C19H18F3N2O3P — CID 164666884

IUPAC4-diethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]quinazoline
SMILESCCOP(=O)(OCC)c1nc(-c2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIInChI=1S/C19H18F3N2O3P/c1-3-26-28(25,27-4-2)18-15-7-5-6-8-16(15)23-17(24-18)13-9-11-14(12-10-13)19(20,21)22/h5-12H,3-4H2,1-2H3
InChIKeyGLHKYROUSIROMA-UHFFFAOYSA-N
MW410.33 g/mol
LogP5.21
Rot. Bonds6

About 4-diethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]quinazoline

4-diethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]quinazoline (PubChem CID 164666884) has the molecular formula C19H18F3N2O3P and a molecular weight of 410.33 g/mol. Its IUPAC name is 4-diethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]quinazoline.

Molecular Properties

Compound Name4-diethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]quinazoline
PubChem CID164666884
Molecular FormulaC19H18F3N2O3P
Molecular Weight410.33 g/mol
Exact Mass410.10
IUPAC Name4-diethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]quinazoline
SMILESCCOP(=O)(OCC)c1nc(-c2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIInChI=1S/C19H18F3N2O3P/c1-3-26-28(25,27-4-2)18-15-7-5-6-8-16(15)23-17(24-18)13-9-11-14(12-10-13)19(20,21)22/h5-12H,3-4H2,1-2H3
InChIKeyGLHKYROUSIROMA-UHFFFAOYSA-N
XLogP5.21
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.33
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]quinazoline?
The IUPAC name of 4-diethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]quinazoline (CID 164666884) is 4-diethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]quinazoline.
What is the SMILES notation for 4-diethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]quinazoline?
The canonical SMILES for 4-diethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]quinazoline is CCOP(=O)(OCC)c1nc(-c2ccc(C(F)(F)F)cc2)nc2ccccc12.
What is the InChIKey of 4-diethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]quinazoline?
The InChIKey is GLHKYROUSIROMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N2O3P/c1-3-26-28(25,27-4-2)18-15-7-5-6-8-16(15)23-17(24-18)13-9-11-14(12-10-13)19(20,21)22/h5-12H,3-4H2,1-2H3.
What are the key properties of 4-diethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]quinazoline?
4-diethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]quinazoline has a molecular weight of 410.33 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]quinazoline is sourced from PubChem (CID 164666884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).