2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]phenol

C15H10F3N3O — CID 21003212

IUPAC2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]phenol
SMILESOc1ccccc1Nc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C15H10F3N3O/c16-15(17,18)14-20-10-6-2-1-5-9(10)13(21-14)19-11-7-3-4-8-12(11)22/h1-8,22H,(H,19,20,21)
InChIKeyKQRJBSBCCISCFX-UHFFFAOYSA-N
MW305.26 g/mol
LogP4.10
Rot. Bonds2

About 2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]phenol

2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]phenol (PubChem CID 21003212) has the molecular formula C15H10F3N3O and a molecular weight of 305.26 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]phenol.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]phenol
PubChem CID21003212
Molecular FormulaC15H10F3N3O
Molecular Weight305.26 g/mol
Exact Mass305.08
IUPAC Name2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]phenol
SMILESOc1ccccc1Nc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C15H10F3N3O/c16-15(17,18)14-20-10-6-2-1-5-9(10)13(21-14)19-11-7-3-4-8-12(11)22/h1-8,22H,(H,19,20,21)
InChIKeyKQRJBSBCCISCFX-UHFFFAOYSA-N
XLogP4.10
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]phenol?
The IUPAC name of 2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]phenol (CID 21003212) is 2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]phenol.
What is the SMILES notation for 2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]phenol?
The canonical SMILES for 2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]phenol is Oc1ccccc1Nc1nc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of 2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]phenol?
The InChIKey is KQRJBSBCCISCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O/c16-15(17,18)14-20-10-6-2-1-5-9(10)13(21-14)19-11-7-3-4-8-12(11)22/h1-8,22H,(H,19,20,21).
What are the key properties of 2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]phenol?
2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]phenol has a molecular weight of 305.26 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]phenol is sourced from PubChem (CID 21003212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).