7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine

C15H9F3N4O2 — CID 5328200

IUPAC7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc2c(Nc3cccc(C(F)(F)F)c3)ncnc2c1
InChIInChI=1S/C15H9F3N4O2/c16-15(17,18)9-2-1-3-10(6-9)21-14-12-5-4-11(22(23)24)7-13(12)19-8-20-14/h1-8H,(H,19,20,21)
InChIKeyVMGLSQQSTMVBST-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.30
Rot. Bonds3

About 7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine

7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 5328200) has the molecular formula C15H9F3N4O2 and a molecular weight of 334.26 g/mol. Its IUPAC name is 7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID5328200
Molecular FormulaC15H9F3N4O2
Molecular Weight334.26 g/mol
Exact Mass334.07
IUPAC Name7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc2c(Nc3cccc(C(F)(F)F)c3)ncnc2c1
InChIInChI=1S/C15H9F3N4O2/c16-15(17,18)9-2-1-3-10(6-9)21-14-12-5-4-11(22(23)24)7-13(12)19-8-20-14/h1-8H,(H,19,20,21)
InChIKeyVMGLSQQSTMVBST-UHFFFAOYSA-N
XLogP4.30
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 3094160
N-(3-nitrophenyl)quinazolin-4-amine;hydrochloride
CID 2789328
3-[(6-nitroquinazolin-4-yl)amino]phenol
CID 7200288
N-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide
CID 152673627
6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
CID 67339476
4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22531903
5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23489205
N-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 170560489
6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22532627
4-N-(5-chloro-2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23485924
6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22526508
5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one
CID 135585649

Frequently Asked Questions

What is the IUPAC name of 7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of 7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 5328200) is 7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for 7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine is O=[N+]([O-])c1ccc2c(Nc3cccc(C(F)(F)F)c3)ncnc2c1.
What is the InChIKey of 7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is VMGLSQQSTMVBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4O2/c16-15(17,18)9-2-1-3-10(6-9)21-14-12-5-4-11(22(23)24)7-13(12)19-8-20-14/h1-8H,(H,19,20,21).
What are the key properties of 7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine?
7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 334.26 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 5328200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).