2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde

C11H7F3N2O2 — CID 117263455

IUPAC2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde
SMILESO=CCn1cnc2cccc(C(F)(F)F)c2c1=O
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)7-2-1-3-8-9(7)10(18)16(4-5-17)6-15-8/h1-3,5-6H,4H2
InChIKeyTXWFAKSLXWZJPR-UHFFFAOYSA-N
MW256.18 g/mol
LogP1.61
Rot. Bonds2

About 2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde

2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde (PubChem CID 117263455) has the molecular formula C11H7F3N2O2 and a molecular weight of 256.18 g/mol. Its IUPAC name is 2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde
PubChem CID117263455
Molecular FormulaC11H7F3N2O2
Molecular Weight256.18 g/mol
Exact Mass256.05
IUPAC Name2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde
SMILESO=CCn1cnc2cccc(C(F)(F)F)c2c1=O
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)7-2-1-3-8-9(7)10(18)16(4-5-17)6-15-8/h1-3,5-6H,4H2
InChIKeyTXWFAKSLXWZJPR-UHFFFAOYSA-N
XLogP1.61
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(methylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one
CID 117263751
5-nitro-3-[2-[2-(trifluoromethyl)phenyl]ethyl]quinazolin-4-one
CID 165403766
2-(8-hydroxy-4-oxoquinazolin-3-yl)acetaldehyde
CID 117264556
3-pyrrolidin-3-yl-5-(trifluoromethyl)quinazolin-4-one
CID 117263512
2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde
CID 129227192
2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde
CID 154954752
3-(2-oxoethyl)benzimidazole-4-carbonitrile
CID 143625145
3-(4-oxoquinazolin-3-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 4870595
2-[5-(3-chloro-4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]acetaldehyde
CID 154954820
3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 4809358
5-bromo-3-(2-hydroxypropyl)quinazolin-4-one
CID 117263443
3-(2-aminopropyl)-5-bromoquinazolin-4-one
CID 117263719

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde?
The IUPAC name of 2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde (CID 117263455) is 2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde?
The canonical SMILES for 2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde is O=CCn1cnc2cccc(C(F)(F)F)c2c1=O.
What is the InChIKey of 2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde?
The InChIKey is TXWFAKSLXWZJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2/c12-11(13,14)7-2-1-3-8-9(7)10(18)16(4-5-17)6-15-8/h1-3,5-6H,4H2.
What are the key properties of 2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde?
2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde has a molecular weight of 256.18 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde is sourced from PubChem (CID 117263455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).