5-(3-chloro-4-fluorophenyl)-8-fluoroquinazolin-4-amine;prop-2-enoic acid

C17H12ClF2N3O2 — CID 142278549

IUPAC5-(3-chloro-4-fluorophenyl)-8-fluoroquinazolin-4-amine;prop-2-enoic acid
SMILESC=CC(=O)O.Nc1ncnc2c(F)ccc(-c3ccc(F)c(Cl)c3)c12
InChIInChI=1S/C14H8ClF2N3.C3H4O2/c15-9-5-7(1-3-10(9)16)8-2-4-11(17)13-12(8)14(18)20-6-19-13;1-2-3(4)5/h1-6H,(H2,18,19,20);2H,1H2,(H,4,5)
InChIKeyRCIWNFRUFQAHLX-UHFFFAOYSA-N
MW363.75 g/mol
LogP4.07
Rot. Bonds2

About 5-(3-chloro-4-fluorophenyl)-8-fluoroquinazolin-4-amine;prop-2-enoic acid

5-(3-chloro-4-fluorophenyl)-8-fluoroquinazolin-4-amine;prop-2-enoic acid (PubChem CID 142278549) has the molecular formula C17H12ClF2N3O2 and a molecular weight of 363.75 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-8-fluoroquinazolin-4-amine;prop-2-enoic acid.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-8-fluoroquinazolin-4-amine;prop-2-enoic acid
PubChem CID142278549
Molecular FormulaC17H12ClF2N3O2
Molecular Weight363.75 g/mol
Exact Mass363.06
IUPAC Name5-(3-chloro-4-fluorophenyl)-8-fluoroquinazolin-4-amine;prop-2-enoic acid
SMILESC=CC(=O)O.Nc1ncnc2c(F)ccc(-c3ccc(F)c(Cl)c3)c12
InChIInChI=1S/C14H8ClF2N3.C3H4O2/c15-9-5-7(1-3-10(9)16)8-2-4-11(17)13-12(8)14(18)20-6-19-13;1-2-3(4)5/h1-6H,(H2,18,19,20);2H,1H2,(H,4,5)
InChIKeyRCIWNFRUFQAHLX-UHFFFAOYSA-N
XLogP4.07
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.75
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyanobut-3-enoic acid;5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine
CID 142278540
5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine;1-ethenylcyclopropane-1-carbaldehyde
CID 142278653
5-(3-chlorophenyl)-8-fluoroquinazolin-4-amine;prop-1-ene
CID 142278551
5-(3-chloro-4-fluorophenyl)-8-fluoro-4-piperidin-1-ylquinazoline
CID 134220296
(3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid
CID 142278694
1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carbaldehyde
CID 142278663
4-chloro-2-(3-chloro-4-fluorophenyl)benzoic acid
CID 53226934
3-(3-chloro-4-fluorophenyl)pyrazine-2-carboxylic acid
CID 82481564
1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-6-methylpiperidine-3-carbaldehyde
CID 142278669
4-chloro-2-(3-chloro-4-fluorophenyl)aniline
CID 115504348
methyl 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-2-methylpiperidine-3-carboxylate
CID 134210631
7-(3-chloro-4-fluorophenyl)-3H-imidazo[4,5-c]pyridine;formic acid
CID 166598087

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-8-fluoroquinazolin-4-amine;prop-2-enoic acid?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-8-fluoroquinazolin-4-amine;prop-2-enoic acid (CID 142278549) is 5-(3-chloro-4-fluorophenyl)-8-fluoroquinazolin-4-amine;prop-2-enoic acid.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-8-fluoroquinazolin-4-amine;prop-2-enoic acid?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-8-fluoroquinazolin-4-amine;prop-2-enoic acid is C=CC(=O)O.Nc1ncnc2c(F)ccc(-c3ccc(F)c(Cl)c3)c12.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-8-fluoroquinazolin-4-amine;prop-2-enoic acid?
The InChIKey is RCIWNFRUFQAHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF2N3.C3H4O2/c15-9-5-7(1-3-10(9)16)8-2-4-11(17)13-12(8)14(18)20-6-19-13;1-2-3(4)5/h1-6H,(H2,18,19,20);2H,1H2,(H,4,5).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-8-fluoroquinazolin-4-amine;prop-2-enoic acid?
5-(3-chloro-4-fluorophenyl)-8-fluoroquinazolin-4-amine;prop-2-enoic acid has a molecular weight of 363.75 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-8-fluoroquinazolin-4-amine;prop-2-enoic acid is sourced from PubChem (CID 142278549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).