2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one

C17H14F3N3O — CID 90235829

IUPAC2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one
SMILESCC(N)c1nc2cccc(F)c2c(=O)n1-c1cccc(C(F)F)c1
InChIInChI=1S/C17H14F3N3O/c1-9(21)16-22-13-7-3-6-12(18)14(13)17(24)23(16)11-5-2-4-10(8-11)15(19)20/h2-9,15H,21H2,1H3
InChIKeyAMIZGCLOTOUBQM-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.48
Rot. Bonds3

About 2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one

2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one (PubChem CID 90235829) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one.

Molecular Properties

Compound Name2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one
PubChem CID90235829
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC Name2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one
SMILESCC(N)c1nc2cccc(F)c2c(=O)n1-c1cccc(C(F)F)c1
InChIInChI=1S/C17H14F3N3O/c1-9(21)16-22-13-7-3-6-12(18)14(13)17(24)23(16)11-5-2-4-10(8-11)15(19)20/h2-9,15H,21H2,1H3
InChIKeyAMIZGCLOTOUBQM-UHFFFAOYSA-N
XLogP3.48
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one
CID 90234520
2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one
CID 90235952
2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one
CID 90235762
2-(1-aminopropyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-5-fluoroquinazolin-4-one
CID 90235239
2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one
CID 90232930
2-(1-aminoethyl)-5-bromo-3-(3-fluorophenyl)quinazolin-4-one
CID 90235944
2-[amino(hydroxy)methyl]-5-fluoro-3-phenylquinazolin-4-one
CID 144894826
2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one
CID 90233051
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one
CID 90235143
3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile
CID 90235841
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile
CID 90235732
[(1R)-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl] acetate
CID 121455170

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one?
The IUPAC name of 2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one (CID 90235829) is 2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one.
What is the SMILES notation for 2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one?
The canonical SMILES for 2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one is CC(N)c1nc2cccc(F)c2c(=O)n1-c1cccc(C(F)F)c1.
What is the InChIKey of 2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one?
The InChIKey is AMIZGCLOTOUBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O/c1-9(21)16-22-13-7-3-6-12(18)14(13)17(24)23(16)11-5-2-4-10(8-11)15(19)20/h2-9,15H,21H2,1H3.
What are the key properties of 2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one?
2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one has a molecular weight of 333.31 g/mol, XLogP of 3.48, 3 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-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one is sourced from PubChem (CID 90235829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).