7-amino-3-methyl-8-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]diazenyl]naphthalen-1-ol

C21H20F3N3O — CID 162546692

IUPAC7-amino-3-methyl-8-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]diazenyl]naphthalen-1-ol
SMILESCc1cc(O)c2c(/N=N/c3ccc(C(C)C)cc3C(F)(F)F)c(N)ccc2c1
InChIInChI=1S/C21H20F3N3O/c1-11(2)13-5-7-17(15(10-13)21(22,23)24)26-27-20-16(25)6-4-14-8-12(3)9-18(28)19(14)20/h4-11,28H,25H2,1-3H3/b27-26+
InChIKeyGARBLIKYCOPQEC-CYYJNZCTSA-N
MW387.41 g/mol
LogP6.99
Rot. Bonds3

About 7-amino-3-methyl-8-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]diazenyl]naphthalen-1-ol

7-amino-3-methyl-8-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]diazenyl]naphthalen-1-ol (PubChem CID 162546692) has the molecular formula C21H20F3N3O and a molecular weight of 387.41 g/mol. Its IUPAC name is 7-amino-3-methyl-8-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]diazenyl]naphthalen-1-ol.

Molecular Properties

Compound Name7-amino-3-methyl-8-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]diazenyl]naphthalen-1-ol
PubChem CID162546692
Molecular FormulaC21H20F3N3O
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name7-amino-3-methyl-8-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]diazenyl]naphthalen-1-ol
SMILESCc1cc(O)c2c(/N=N/c3ccc(C(C)C)cc3C(F)(F)F)c(N)ccc2c1
InChIInChI=1S/C21H20F3N3O/c1-11(2)13-5-7-17(15(10-13)21(22,23)24)26-27-20-16(25)6-4-14-8-12(3)9-18(28)19(14)20/h4-11,28H,25H2,1-3H3/b27-26+
InChIKeyGARBLIKYCOPQEC-CYYJNZCTSA-N
XLogP6.99
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3-methyl-8-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]diazenyl]naphthalen-1-ol?
The IUPAC name of 7-amino-3-methyl-8-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]diazenyl]naphthalen-1-ol (CID 162546692) is 7-amino-3-methyl-8-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]diazenyl]naphthalen-1-ol.
What is the SMILES notation for 7-amino-3-methyl-8-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]diazenyl]naphthalen-1-ol?
The canonical SMILES for 7-amino-3-methyl-8-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]diazenyl]naphthalen-1-ol is Cc1cc(O)c2c(/N=N/c3ccc(C(C)C)cc3C(F)(F)F)c(N)ccc2c1.
What is the InChIKey of 7-amino-3-methyl-8-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]diazenyl]naphthalen-1-ol?
The InChIKey is GARBLIKYCOPQEC-CYYJNZCTSA-N. The full InChI is InChI=1S/C21H20F3N3O/c1-11(2)13-5-7-17(15(10-13)21(22,23)24)26-27-20-16(25)6-4-14-8-12(3)9-18(28)19(14)20/h4-11,28H,25H2,1-3H3/b27-26+.
What are the key properties of 7-amino-3-methyl-8-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]diazenyl]naphthalen-1-ol?
7-amino-3-methyl-8-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]diazenyl]naphthalen-1-ol has a molecular weight of 387.41 g/mol, XLogP of 6.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-methyl-8-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]diazenyl]naphthalen-1-ol is sourced from PubChem (CID 162546692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).