4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde

C16H10F3N3O2 — CID 126745164

IUPAC4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde
SMILESO=Cc1ccc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2c1
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)24-12-4-2-11(3-5-12)22-15-13-6-1-10(8-23)7-14(13)20-9-21-15/h1-9H,(H,20,21,22)
InChIKeyDAOLNUNJXUMZFQ-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.08
Rot. Bonds4

About 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde

4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde (PubChem CID 126745164) has the molecular formula C16H10F3N3O2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde.

Molecular Properties

Compound Name4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde
PubChem CID126745164
Molecular FormulaC16H10F3N3O2
Molecular Weight333.27 g/mol
Exact Mass333.07
IUPAC Name4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde
SMILESO=Cc1ccc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2c1
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)24-12-4-2-11(3-5-12)22-15-13-6-1-10(8-23)7-14(13)20-9-21-15/h1-9H,(H,20,21,22)
InChIKeyDAOLNUNJXUMZFQ-UHFFFAOYSA-N
XLogP4.08
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 142705520
N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxamide
CID 141380017
N-(3-methoxypropyl)-4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxamide
CID 71001471
(3-hydroxypyrrolidin-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 68627621
7-methyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]quinazolin-4-amine
CID 155924465
4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde
CID 139473331
(5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 126745159
6-N-(4-methoxyphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19149157
5-bromo-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 66342350
methyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate
CID 156565059
ethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate
CID 68628228
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde?
The IUPAC name of 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde (CID 126745164) is 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde.
What is the SMILES notation for 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde?
The canonical SMILES for 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde is O=Cc1ccc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2c1.
What is the InChIKey of 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde?
The InChIKey is DAOLNUNJXUMZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O2/c17-16(18,19)24-12-4-2-11(3-5-12)22-15-13-6-1-10(8-23)7-14(13)20-9-21-15/h1-9H,(H,20,21,22).
What are the key properties of 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde?
4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde has a molecular weight of 333.27 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde is sourced from PubChem (CID 126745164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).