[4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate

C15H7Cl2F4N3O3S — CID 171852899

IUPAC[4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2c1)C(F)(F)F
InChIInChI=1S/C15H7Cl2F4N3O3S/c16-9-3-4-10(13(18)12(9)17)24-14-8-2-1-7(5-11(8)22-6-23-14)27-28(25,26)15(19,20)21/h1-6H,(H,22,23,24)
InChIKeyMUQCJLOVCXCNKX-UHFFFAOYSA-N
MW456.20 g/mol
LogP5.05
Rot. Bonds4

About [4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate

[4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate (PubChem CID 171852899) has the molecular formula C15H7Cl2F4N3O3S and a molecular weight of 456.20 g/mol. Its IUPAC name is [4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate
PubChem CID171852899
Molecular FormulaC15H7Cl2F4N3O3S
Molecular Weight456.20 g/mol
Exact Mass454.95
IUPAC Name[4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2c1)C(F)(F)F
InChIInChI=1S/C15H7Cl2F4N3O3S/c16-9-3-4-10(13(18)12(9)17)24-14-8-2-1-7(5-11(8)22-6-23-14)27-28(25,26)15(19,20)21/h1-6H,(H,22,23,24)
InChIKeyMUQCJLOVCXCNKX-UHFFFAOYSA-N
XLogP5.05
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.20
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate
CID 167487783
[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate
CID 166540122
N-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride
CID 44542523
4-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine;hydrochloride
CID 174765218
[4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate
CID 155680225
1-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-3-propylurea
CID 141171359
[4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate
CID 158865047
6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride
CID 167487622
tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-hydroxyazetidine-1-carboxylate
CID 166538617
N-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine
CID 155669690
4-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 156532083
7-(2-aminoethoxy)-N-(4-bromo-5-chloro-2-fluorophenyl)quinazolin-4-amine
CID 141171360

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate (CID 171852899) is [4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2c1)C(F)(F)F.
What is the InChIKey of [4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate?
The InChIKey is MUQCJLOVCXCNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2F4N3O3S/c16-9-3-4-10(13(18)12(9)17)24-14-8-2-1-7(5-11(8)22-6-23-14)27-28(25,26)15(19,20)21/h1-6H,(H,22,23,24).
What are the key properties of [4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate?
[4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate has a molecular weight of 456.20 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 171852899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).