2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one

C17H12F5N3O — CID 90233051

IUPAC2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one
SMILESCC(N)c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C17H12F5N3O/c1-8(23)15-24-13-4-2-3-12(17(20,21)22)14(13)16(26)25(15)11-6-9(18)5-10(19)7-11/h2-8H,23H2,1H3
InChIKeyAXOJWAABSXZYSY-UHFFFAOYSA-N
MW369.29 g/mol
LogP3.70
Rot. Bonds2

About 2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one

2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one (PubChem CID 90233051) has the molecular formula C17H12F5N3O and a molecular weight of 369.29 g/mol. Its IUPAC name is 2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one
PubChem CID90233051
Molecular FormulaC17H12F5N3O
Molecular Weight369.29 g/mol
Exact Mass369.09
IUPAC Name2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one
SMILESCC(N)c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C17H12F5N3O/c1-8(23)15-24-13-4-2-3-12(17(20,21)22)14(13)16(26)25(15)11-6-9(18)5-10(19)7-11/h2-8H,23H2,1H3
InChIKeyAXOJWAABSXZYSY-UHFFFAOYSA-N
XLogP3.70
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one (CID 90233051) is 2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one is CC(N)c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one?
The InChIKey is AXOJWAABSXZYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5N3O/c1-8(23)15-24-13-4-2-3-12(17(20,21)22)14(13)16(26)25(15)11-6-9(18)5-10(19)7-11/h2-8H,23H2,1H3.
What are the key properties of 2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one?
2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one has a molecular weight of 369.29 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 90233051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).