N-(3-chloro-4-fluorophenyl)-6-nitro-7-(2,2,2-trifluoroethylsulfonyl)quinazolin-4-amine

C16H9ClF4N4O4S — CID 24743067

IUPACN-(3-chloro-4-fluorophenyl)-6-nitro-7-(2,2,2-trifluoroethylsulfonyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C16H9ClF4N4O4S/c17-10-3-8(1-2-11(10)18)24-15-9-4-13(25(26)27)14(5-12(9)22-7-23-15)30(28,29)6-16(19,20)21/h1-5,7H,6H2,(H,22,23,24)
InChIKeyOTGMFRIYTDYZHR-UHFFFAOYSA-N
MW464.78 g/mol
LogP4.41
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-6-nitro-7-(2,2,2-trifluoroethylsulfonyl)quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-nitro-7-(2,2,2-trifluoroethylsulfonyl)quinazolin-4-amine (PubChem CID 24743067) has the molecular formula C16H9ClF4N4O4S and a molecular weight of 464.78 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-nitro-7-(2,2,2-trifluoroethylsulfonyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-nitro-7-(2,2,2-trifluoroethylsulfonyl)quinazolin-4-amine
PubChem CID24743067
Molecular FormulaC16H9ClF4N4O4S
Molecular Weight464.78 g/mol
Exact Mass464.00
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-nitro-7-(2,2,2-trifluoroethylsulfonyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C16H9ClF4N4O4S/c17-10-3-8(1-2-11(10)18)24-15-9-4-13(25(26)27)14(5-12(9)22-7-23-15)30(28,29)6-16(19,20)21/h1-5,7H,6H2,(H,22,23,24)
InChIKeyOTGMFRIYTDYZHR-UHFFFAOYSA-N
XLogP4.41
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.78
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride
CID 23373693
N-(3-chloro-4-fluorophenyl)-6-nitro-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-4-amine
CID 118900283
4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol
CID 137285542
sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide
CID 159595365
2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol
CID 10624089
N-(3-chloro-4-fluorophenyl)-6-nitro-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-4-amine
CID 90323893
N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine
CID 126690002
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673
tert-butyl 2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl-[(2R)-2-hydroxypropyl]amino]acetate
CID 21345330
N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine
CID 90323896
N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
CID 725409
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-nitro-7-(2,2,2-trifluoroethylsulfonyl)quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-nitro-7-(2,2,2-trifluoroethylsulfonyl)quinazolin-4-amine (CID 24743067) is N-(3-chloro-4-fluorophenyl)-6-nitro-7-(2,2,2-trifluoroethylsulfonyl)quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-nitro-7-(2,2,2-trifluoroethylsulfonyl)quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-nitro-7-(2,2,2-trifluoroethylsulfonyl)quinazolin-4-amine is O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1S(=O)(=O)CC(F)(F)F.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-nitro-7-(2,2,2-trifluoroethylsulfonyl)quinazolin-4-amine?
The InChIKey is OTGMFRIYTDYZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF4N4O4S/c17-10-3-8(1-2-11(10)18)24-15-9-4-13(25(26)27)14(5-12(9)22-7-23-15)30(28,29)6-16(19,20)21/h1-5,7H,6H2,(H,22,23,24).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-nitro-7-(2,2,2-trifluoroethylsulfonyl)quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-nitro-7-(2,2,2-trifluoroethylsulfonyl)quinazolin-4-amine has a molecular weight of 464.78 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-nitro-7-(2,2,2-trifluoroethylsulfonyl)quinazolin-4-amine is sourced from PubChem (CID 24743067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).