2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-nitrophenol

C16H11F3N4O4 — CID 21003723

IUPAC2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-nitrophenol
SMILESCOc1ccc2c(Nc3cc([N+](=O)[O-])ccc3O)nc(C(F)(F)F)nc2c1
InChIInChI=1S/C16H11F3N4O4/c1-27-9-3-4-10-11(7-9)21-15(16(17,18)19)22-14(10)20-12-6-8(23(25)26)2-5-13(12)24/h2-7,24H,1H3,(H,20,21,22)
InChIKeyIILZJXRNHFIKHZ-UHFFFAOYSA-N
MW380.28 g/mol
LogP4.01
Rot. Bonds4

About 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-nitrophenol

2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-nitrophenol (PubChem CID 21003723) has the molecular formula C16H11F3N4O4 and a molecular weight of 380.28 g/mol. Its IUPAC name is 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-nitrophenol.

Molecular Properties

Compound Name2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-nitrophenol
PubChem CID21003723
Molecular FormulaC16H11F3N4O4
Molecular Weight380.28 g/mol
Exact Mass380.07
IUPAC Name2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-nitrophenol
SMILESCOc1ccc2c(Nc3cc([N+](=O)[O-])ccc3O)nc(C(F)(F)F)nc2c1
InChIInChI=1S/C16H11F3N4O4/c1-27-9-3-4-10-11(7-9)21-15(16(17,18)19)22-14(10)20-12-6-8(23(25)26)2-5-13(12)24/h2-7,24H,1H3,(H,20,21,22)
InChIKeyIILZJXRNHFIKHZ-UHFFFAOYSA-N
XLogP4.01
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-2-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 7719355
2-(2,4-dinitroanilino)-4-methoxyphenol
CID 86702715
6-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]hexanoic acid
CID 21003748
ethyl 4-(2-hydroxy-5-nitroanilino)quinazoline-2-carboxylate
CID 3859104
7-methoxy-N-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinazolin-4-amine
CID 110435775
7-methoxy-N-(2-phenylethyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 21003694
4-nitro-2-[(2-pyridin-4-ylquinazolin-4-yl)amino]phenol
CID 137206086
4-methoxy-2-[[[4-nitro-2-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 4050395
2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol
CID 21002451
N-(2-bromo-5-nitrophenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine
CID 22693181
N-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline
CID 4210037
methyl 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012472

Frequently Asked Questions

What is the IUPAC name of 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-nitrophenol?
The IUPAC name of 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-nitrophenol (CID 21003723) is 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-nitrophenol.
What is the SMILES notation for 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-nitrophenol?
The canonical SMILES for 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-nitrophenol is COc1ccc2c(Nc3cc([N+](=O)[O-])ccc3O)nc(C(F)(F)F)nc2c1.
What is the InChIKey of 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-nitrophenol?
The InChIKey is IILZJXRNHFIKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O4/c1-27-9-3-4-10-11(7-9)21-15(16(17,18)19)22-14(10)20-12-6-8(23(25)26)2-5-13(12)24/h2-7,24H,1H3,(H,20,21,22).
What are the key properties of 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-nitrophenol?
2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-nitrophenol has a molecular weight of 380.28 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-nitrophenol is sourced from PubChem (CID 21003723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).