4-oxo-8-(trifluoromethyl)-3H-quinazoline-2-carbaldehyde

C10H5F3N2O2 — CID 136918023

IUPAC4-oxo-8-(trifluoromethyl)-3H-quinazoline-2-carbaldehyde
SMILESO=Cc1nc2c(C(F)(F)F)cccc2c(=O)[nH]1
InChIInChI=1S/C10H5F3N2O2/c11-10(12,13)6-3-1-2-5-8(6)14-7(4-16)15-9(5)17/h1-4H,(H,14,15,17)
InChIKeyUWJGUJYPMAIUGD-UHFFFAOYSA-N
MW242.16 g/mol
LogP1.75
Rot. Bonds1

About 4-oxo-8-(trifluoromethyl)-3H-quinazoline-2-carbaldehyde

4-oxo-8-(trifluoromethyl)-3H-quinazoline-2-carbaldehyde (PubChem CID 136918023) has the molecular formula C10H5F3N2O2 and a molecular weight of 242.16 g/mol. Its IUPAC name is 4-oxo-8-(trifluoromethyl)-3H-quinazoline-2-carbaldehyde.

Molecular Properties

Compound Name4-oxo-8-(trifluoromethyl)-3H-quinazoline-2-carbaldehyde
PubChem CID136918023
Molecular FormulaC10H5F3N2O2
Molecular Weight242.16 g/mol
Exact Mass242.03
IUPAC Name4-oxo-8-(trifluoromethyl)-3H-quinazoline-2-carbaldehyde
SMILESO=Cc1nc2c(C(F)(F)F)cccc2c(=O)[nH]1
InChIInChI=1S/C10H5F3N2O2/c11-10(12,13)6-3-1-2-5-8(6)14-7(4-16)15-9(5)17/h1-4H,(H,14,15,17)
InChIKeyUWJGUJYPMAIUGD-UHFFFAOYSA-N
XLogP1.75
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-8-(trifluoromethyl)-3H-quinazolin-2-one
CID 71154686
2-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-3H-quinazolin-4-one
CID 171102066
2,4-dimethyl-8-(trifluoromethyl)quinoline;ethane
CID 142222859
8-tert-butyl-2-pyrazol-1-yl-3H-quinazolin-4-one
CID 136633330
4-(trifluoromethylsulfanyl)-1H-benzimidazole-2-carbaldehyde
CID 131305927
2-[2-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 135597700
4-ethyl-2,8-bis(trifluoromethyl)quinoline
CID 88573891
3,4-dibromo-2-methyl-8-(trifluoromethyl)quinoline
CID 121236040
(E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)prop-2-enoic acid
CID 177042284
2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-8-methyl-3H-quinazolin-4-one
CID 137108961
[4-methyl-8-(trifluoromethyl)quinolin-2-yl]methanamine
CID 82573650
2-chloro-7-(trifluoromethyl)-1H-indole-3-carbaldehyde
CID 3715017

Frequently Asked Questions

What is the IUPAC name of 4-oxo-8-(trifluoromethyl)-3H-quinazoline-2-carbaldehyde?
The IUPAC name of 4-oxo-8-(trifluoromethyl)-3H-quinazoline-2-carbaldehyde (CID 136918023) is 4-oxo-8-(trifluoromethyl)-3H-quinazoline-2-carbaldehyde.
What is the SMILES notation for 4-oxo-8-(trifluoromethyl)-3H-quinazoline-2-carbaldehyde?
The canonical SMILES for 4-oxo-8-(trifluoromethyl)-3H-quinazoline-2-carbaldehyde is O=Cc1nc2c(C(F)(F)F)cccc2c(=O)[nH]1.
What is the InChIKey of 4-oxo-8-(trifluoromethyl)-3H-quinazoline-2-carbaldehyde?
The InChIKey is UWJGUJYPMAIUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O2/c11-10(12,13)6-3-1-2-5-8(6)14-7(4-16)15-9(5)17/h1-4H,(H,14,15,17).
What are the key properties of 4-oxo-8-(trifluoromethyl)-3H-quinazoline-2-carbaldehyde?
4-oxo-8-(trifluoromethyl)-3H-quinazoline-2-carbaldehyde has a molecular weight of 242.16 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-8-(trifluoromethyl)-3H-quinazoline-2-carbaldehyde is sourced from PubChem (CID 136918023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).