2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)quinazolin-6-ol

C16H9F6N3O2 — CID 171779400

IUPAC2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)quinazolin-6-ol
SMILESOc1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)nc(C(F)(F)F)c2c1
InChIInChI=1S/C16H9F6N3O2/c17-15(18,19)13-11-7-9(26)3-6-12(11)24-14(25-13)23-8-1-4-10(5-2-8)27-16(20,21)22/h1-7,26H,(H,23,24,25)
InChIKeyGCVBLAOGLQAQBY-UHFFFAOYSA-N
MW389.26 g/mol
LogP5.00
Rot. Bonds3

About 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)quinazolin-6-ol

2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)quinazolin-6-ol (PubChem CID 171779400) has the molecular formula C16H9F6N3O2 and a molecular weight of 389.26 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)quinazolin-6-ol.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)quinazolin-6-ol
PubChem CID171779400
Molecular FormulaC16H9F6N3O2
Molecular Weight389.26 g/mol
Exact Mass389.06
IUPAC Name2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)quinazolin-6-ol
SMILESOc1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)nc(C(F)(F)F)c2c1
InChIInChI=1S/C16H9F6N3O2/c17-15(18,19)13-11-7-9(26)3-6-12(11)24-14(25-13)23-8-1-4-10(5-2-8)27-16(20,21)22/h1-7,26H,(H,23,24,25)
InChIKeyGCVBLAOGLQAQBY-UHFFFAOYSA-N
XLogP5.00
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)quinazolin-6-ol?
The IUPAC name of 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)quinazolin-6-ol (CID 171779400) is 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)quinazolin-6-ol.
What is the SMILES notation for 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)quinazolin-6-ol?
The canonical SMILES for 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)quinazolin-6-ol is Oc1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)nc(C(F)(F)F)c2c1.
What is the InChIKey of 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)quinazolin-6-ol?
The InChIKey is GCVBLAOGLQAQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6N3O2/c17-15(18,19)13-11-7-9(26)3-6-12(11)24-14(25-13)23-8-1-4-10(5-2-8)27-16(20,21)22/h1-7,26H,(H,23,24,25).
What are the key properties of 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)quinazolin-6-ol?
2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)quinazolin-6-ol has a molecular weight of 389.26 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)quinazolin-6-ol is sourced from PubChem (CID 171779400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).