6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one

C16H11ClF6N2O — CID 11854333

IUPAC6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)N1CC(F)(F)F
InChIInChI=1S/C16H11ClF6N2O/c17-10-3-4-12-11(7-10)14(16(21,22)23,6-5-9-1-2-9)25(13(26)24-12)8-15(18,19)20/h3-4,7,9H,1-2,8H2,(H,24,26)
InChIKeyFAQBNLBHDUWRRV-UHFFFAOYSA-N
MW396.72 g/mol
LogP4.92
Rot. Bonds1

About 6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one

6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one (PubChem CID 11854333) has the molecular formula C16H11ClF6N2O and a molecular weight of 396.72 g/mol. Its IUPAC name is 6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one
PubChem CID11854333
Molecular FormulaC16H11ClF6N2O
Molecular Weight396.72 g/mol
Exact Mass396.05
IUPAC Name6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)N1CC(F)(F)F
InChIInChI=1S/C16H11ClF6N2O/c17-10-3-4-12-11(7-10)14(16(21,22)23,6-5-9-1-2-9)25(13(26)24-12)8-15(18,19)20/h3-4,7,9H,1-2,8H2,(H,24,26)
InChIKeyFAQBNLBHDUWRRV-UHFFFAOYSA-N
XLogP4.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.72
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one?
The IUPAC name of 6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one (CID 11854333) is 6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one.
What is the SMILES notation for 6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one?
The canonical SMILES for 6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one is O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)N1CC(F)(F)F.
What is the InChIKey of 6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one?
The InChIKey is FAQBNLBHDUWRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF6N2O/c17-10-3-4-12-11(7-10)14(16(21,22)23,6-5-9-1-2-9)25(13(26)24-12)8-15(18,19)20/h3-4,7,9H,1-2,8H2,(H,24,26).
What are the key properties of 6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one?
6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one has a molecular weight of 396.72 g/mol, XLogP of 4.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 11854333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).