3-[4-hydroxy-3-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]hexyl]-1,2,3-benzotriazin-4-one

C27H26F3N3O2 — CID 66671416

IUPAC3-[4-hydroxy-3-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]hexyl]-1,2,3-benzotriazin-4-one
SMILESCC(CCn1nnc2ccccc2c1=O)C(O)CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H26F3N3O2/c1-18(16-17-33-26(35)23-4-2-3-5-24(23)31-32-33)25(34)15-8-19-6-9-20(10-7-19)21-11-13-22(14-12-21)27(28,29)30/h2-7,9-14,18,25,34H,8,15-17H2,1H3
InChIKeyIWBIIDKYOJMBPX-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.50
Rot. Bonds8

About 3-[4-hydroxy-3-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]hexyl]-1,2,3-benzotriazin-4-one

3-[4-hydroxy-3-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]hexyl]-1,2,3-benzotriazin-4-one (PubChem CID 66671416) has the molecular formula C27H26F3N3O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is 3-[4-hydroxy-3-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]hexyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[4-hydroxy-3-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]hexyl]-1,2,3-benzotriazin-4-one
PubChem CID66671416
Molecular FormulaC27H26F3N3O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name3-[4-hydroxy-3-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]hexyl]-1,2,3-benzotriazin-4-one
SMILESCC(CCn1nnc2ccccc2c1=O)C(O)CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H26F3N3O2/c1-18(16-17-33-26(35)23-4-2-3-5-24(23)31-32-33)25(34)15-8-19-6-9-20(10-7-19)21-11-13-22(14-12-21)27(28,29)30/h2-7,9-14,18,25,34H,8,15-17H2,1H3
InChIKeyIWBIIDKYOJMBPX-UHFFFAOYSA-N
XLogP5.50
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]hexyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[4-hydroxy-3-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]hexyl]-1,2,3-benzotriazin-4-one (CID 66671416) is 3-[4-hydroxy-3-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]hexyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[4-hydroxy-3-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]hexyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[4-hydroxy-3-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]hexyl]-1,2,3-benzotriazin-4-one is CC(CCn1nnc2ccccc2c1=O)C(O)CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[4-hydroxy-3-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]hexyl]-1,2,3-benzotriazin-4-one?
The InChIKey is IWBIIDKYOJMBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O2/c1-18(16-17-33-26(35)23-4-2-3-5-24(23)31-32-33)25(34)15-8-19-6-9-20(10-7-19)21-11-13-22(14-12-21)27(28,29)30/h2-7,9-14,18,25,34H,8,15-17H2,1H3.
What are the key properties of 3-[4-hydroxy-3-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]hexyl]-1,2,3-benzotriazin-4-one?
3-[4-hydroxy-3-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]hexyl]-1,2,3-benzotriazin-4-one has a molecular weight of 481.52 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]hexyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 66671416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).