2-chloro-3-[1-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one

C12H11ClF3N3O — CID 117264349

IUPAC2-chloro-3-[1-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one
SMILESCNC(C)n1c(Cl)nc2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C12H11ClF3N3O/c1-6(17-2)19-10(20)8-4-3-7(12(14,15)16)5-9(8)18-11(19)13/h3-6,17H,1-2H3
InChIKeyHDSFMAKBIBIFTO-UHFFFAOYSA-N
MW305.69 g/mol
LogP2.81
Rot. Bonds2

About 2-chloro-3-[1-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one

2-chloro-3-[1-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one (PubChem CID 117264349) has the molecular formula C12H11ClF3N3O and a molecular weight of 305.69 g/mol. Its IUPAC name is 2-chloro-3-[1-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-chloro-3-[1-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one
PubChem CID117264349
Molecular FormulaC12H11ClF3N3O
Molecular Weight305.69 g/mol
Exact Mass305.05
IUPAC Name2-chloro-3-[1-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one
SMILESCNC(C)n1c(Cl)nc2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C12H11ClF3N3O/c1-6(17-2)19-10(20)8-4-3-7(12(14,15)16)5-9(8)18-11(19)13/h3-6,17H,1-2H3
InChIKeyHDSFMAKBIBIFTO-UHFFFAOYSA-N
XLogP2.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.69
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[1-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 2-chloro-3-[1-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one (CID 117264349) is 2-chloro-3-[1-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 2-chloro-3-[1-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 2-chloro-3-[1-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one is CNC(C)n1c(Cl)nc2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of 2-chloro-3-[1-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one?
The InChIKey is HDSFMAKBIBIFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3O/c1-6(17-2)19-10(20)8-4-3-7(12(14,15)16)5-9(8)18-11(19)13/h3-6,17H,1-2H3.
What are the key properties of 2-chloro-3-[1-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one?
2-chloro-3-[1-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one has a molecular weight of 305.69 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[1-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 117264349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).