3-(1-aminoethyl)-2-chloro-7-(trifluoromethyl)quinazolin-4-one

C11H9ClF3N3O — CID 117264348

IUPAC3-(1-aminoethyl)-2-chloro-7-(trifluoromethyl)quinazolin-4-one
SMILESCC(N)n1c(Cl)nc2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C11H9ClF3N3O/c1-5(16)18-9(19)7-3-2-6(11(13,14)15)4-8(7)17-10(18)12/h2-5H,16H2,1H3
InChIKeyBEPWRRPGGZOBRQ-UHFFFAOYSA-N
MW291.66 g/mol
LogP2.55
Rot. Bonds1

About 3-(1-aminoethyl)-2-chloro-7-(trifluoromethyl)quinazolin-4-one

3-(1-aminoethyl)-2-chloro-7-(trifluoromethyl)quinazolin-4-one (PubChem CID 117264348) has the molecular formula C11H9ClF3N3O and a molecular weight of 291.66 g/mol. Its IUPAC name is 3-(1-aminoethyl)-2-chloro-7-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(1-aminoethyl)-2-chloro-7-(trifluoromethyl)quinazolin-4-one
PubChem CID117264348
Molecular FormulaC11H9ClF3N3O
Molecular Weight291.66 g/mol
Exact Mass291.04
IUPAC Name3-(1-aminoethyl)-2-chloro-7-(trifluoromethyl)quinazolin-4-one
SMILESCC(N)n1c(Cl)nc2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C11H9ClF3N3O/c1-5(16)18-9(19)7-3-2-6(11(13,14)15)4-8(7)17-10(18)12/h2-5H,16H2,1H3
InChIKeyBEPWRRPGGZOBRQ-UHFFFAOYSA-N
XLogP2.55
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.66
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-3-[1-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one
CID 117264349
2-chloro-3-[2-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one
CID 117264403
3-(1-aminoethyl)-1-methyl-6-(trifluoromethyl)quinazoline-2,4-dione
CID 117262584
2-fluoro-N-[4-oxo-2-propan-2-yl-7-(trifluoromethyl)quinazolin-3-yl]-2-phenylpropanamide
CID 69075578
2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutanamide
CID 57435298
2-amino-3-(2,3-dihydro-1H-inden-2-yl)-7-(trifluoromethyl)quinazolin-4-one
CID 86297430
2-chloro-7-methoxy-3-[1-(methylamino)ethyl]quinazolin-4-one
CID 117264397
2-chloro-1-methyl-6-(trifluoromethyl)benzimidazole
CID 156865270
[2-propan-2-yl-7-(trifluoromethyl)quinazolin-4-yl]hydrazine
CID 106584377
2-chloro-9-methyl-6-(trifluoromethyl)acridine
CID 146170270
(3E)-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 9211472
2-(1-aminoethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900820

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-2-chloro-7-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-(1-aminoethyl)-2-chloro-7-(trifluoromethyl)quinazolin-4-one (CID 117264348) is 3-(1-aminoethyl)-2-chloro-7-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-(1-aminoethyl)-2-chloro-7-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-(1-aminoethyl)-2-chloro-7-(trifluoromethyl)quinazolin-4-one is CC(N)n1c(Cl)nc2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of 3-(1-aminoethyl)-2-chloro-7-(trifluoromethyl)quinazolin-4-one?
The InChIKey is BEPWRRPGGZOBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3O/c1-5(16)18-9(19)7-3-2-6(11(13,14)15)4-8(7)17-10(18)12/h2-5H,16H2,1H3.
What are the key properties of 3-(1-aminoethyl)-2-chloro-7-(trifluoromethyl)quinazolin-4-one?
3-(1-aminoethyl)-2-chloro-7-(trifluoromethyl)quinazolin-4-one has a molecular weight of 291.66 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-2-chloro-7-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 117264348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).