5-nitro-3-[2-[2-(trifluoromethyl)phenyl]ethyl]quinazolin-4-one

C17H12F3N3O3 — CID 165403766

IUPAC5-nitro-3-[2-[2-(trifluoromethyl)phenyl]ethyl]quinazolin-4-one
SMILESO=c1c2c([N+](=O)[O-])cccc2ncn1CCc1ccccc1C(F)(F)F
InChIInChI=1S/C17H12F3N3O3/c18-17(19,20)12-5-2-1-4-11(12)8-9-22-10-21-13-6-3-7-14(23(25)26)15(13)16(22)24/h1-7,10H,8-9H2
InChIKeyCCDJLFIYAWKKAC-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.57
Rot. Bonds4

About 5-nitro-3-[2-[2-(trifluoromethyl)phenyl]ethyl]quinazolin-4-one

5-nitro-3-[2-[2-(trifluoromethyl)phenyl]ethyl]quinazolin-4-one (PubChem CID 165403766) has the molecular formula C17H12F3N3O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is 5-nitro-3-[2-[2-(trifluoromethyl)phenyl]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name5-nitro-3-[2-[2-(trifluoromethyl)phenyl]ethyl]quinazolin-4-one
PubChem CID165403766
Molecular FormulaC17H12F3N3O3
Molecular Weight363.30 g/mol
Exact Mass363.08
IUPAC Name5-nitro-3-[2-[2-(trifluoromethyl)phenyl]ethyl]quinazolin-4-one
SMILESO=c1c2c([N+](=O)[O-])cccc2ncn1CCc1ccccc1C(F)(F)F
InChIInChI=1S/C17H12F3N3O3/c18-17(19,20)12-5-2-1-4-11(12)8-9-22-10-21-13-6-3-7-14(23(25)26)15(13)16(22)24/h1-7,10H,8-9H2
InChIKeyCCDJLFIYAWKKAC-UHFFFAOYSA-N
XLogP3.57
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(methylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one
CID 117263751
2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde
CID 117263455
5-bromo-6-chloro-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one
CID 114583513
3-chloro-1-[2-(2-nitrophenyl)ethyl]pyrazin-2-one
CID 114561625
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
1-methyl-4-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-amine
CID 103079896
3-(4-oxoquinazolin-3-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 4870595
6-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
CID 71890702
(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[2-[2-(trifluoromethyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177165920
tert-butyl N-[3-[2-(2-methoxyphenyl)ethyl]-4-oxoquinazolin-5-yl]carbamate
CID 162685776
N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]-2-nitrobenzenesulfonamide
CID 176910377
2-nitro-6-(trifluoromethyl)aniline
CID 10703457

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-[2-[2-(trifluoromethyl)phenyl]ethyl]quinazolin-4-one?
The IUPAC name of 5-nitro-3-[2-[2-(trifluoromethyl)phenyl]ethyl]quinazolin-4-one (CID 165403766) is 5-nitro-3-[2-[2-(trifluoromethyl)phenyl]ethyl]quinazolin-4-one.
What is the SMILES notation for 5-nitro-3-[2-[2-(trifluoromethyl)phenyl]ethyl]quinazolin-4-one?
The canonical SMILES for 5-nitro-3-[2-[2-(trifluoromethyl)phenyl]ethyl]quinazolin-4-one is O=c1c2c([N+](=O)[O-])cccc2ncn1CCc1ccccc1C(F)(F)F.
What is the InChIKey of 5-nitro-3-[2-[2-(trifluoromethyl)phenyl]ethyl]quinazolin-4-one?
The InChIKey is CCDJLFIYAWKKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3/c18-17(19,20)12-5-2-1-4-11(12)8-9-22-10-21-13-6-3-7-14(23(25)26)15(13)16(22)24/h1-7,10H,8-9H2.
What are the key properties of 5-nitro-3-[2-[2-(trifluoromethyl)phenyl]ethyl]quinazolin-4-one?
5-nitro-3-[2-[2-(trifluoromethyl)phenyl]ethyl]quinazolin-4-one has a molecular weight of 363.30 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-[2-[2-(trifluoromethyl)phenyl]ethyl]quinazolin-4-one is sourced from PubChem (CID 165403766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).