6-[2,3,6-trichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-ol

C17H8Cl3F3O2 — CID 19978827

IUPAC6-[2,3,6-trichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-ol
SMILESOc1ccc2cc(Oc3c(Cl)cc(C(F)(F)F)c(Cl)c3Cl)ccc2c1
InChIInChI=1S/C17H8Cl3F3O2/c18-13-7-12(17(21,22)23)14(19)15(20)16(13)25-11-4-2-8-5-10(24)3-1-9(8)6-11/h1-7,24H
InChIKeyNFDRUICECKJQCN-UHFFFAOYSA-N
MW407.60 g/mol
LogP7.32
Rot. Bonds2

About 6-[2,3,6-trichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-ol

6-[2,3,6-trichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-ol (PubChem CID 19978827) has the molecular formula C17H8Cl3F3O2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 6-[2,3,6-trichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-ol.

Molecular Properties

Compound Name6-[2,3,6-trichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-ol
PubChem CID19978827
Molecular FormulaC17H8Cl3F3O2
Molecular Weight407.60 g/mol
Exact Mass405.95
IUPAC Name6-[2,3,6-trichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-ol
SMILESOc1ccc2cc(Oc3c(Cl)cc(C(F)(F)F)c(Cl)c3Cl)ccc2c1
InChIInChI=1S/C17H8Cl3F3O2/c18-13-7-12(17(21,22)23)14(19)15(20)16(13)25-11-4-2-8-5-10(24)3-1-9(8)6-11/h1-7,24H
InChIKeyNFDRUICECKJQCN-UHFFFAOYSA-N
XLogP7.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2,3,6-trichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-ol?
The IUPAC name of 6-[2,3,6-trichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-ol (CID 19978827) is 6-[2,3,6-trichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-ol.
What is the SMILES notation for 6-[2,3,6-trichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-ol?
The canonical SMILES for 6-[2,3,6-trichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-ol is Oc1ccc2cc(Oc3c(Cl)cc(C(F)(F)F)c(Cl)c3Cl)ccc2c1.
What is the InChIKey of 6-[2,3,6-trichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-ol?
The InChIKey is NFDRUICECKJQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl3F3O2/c18-13-7-12(17(21,22)23)14(19)15(20)16(13)25-11-4-2-8-5-10(24)3-1-9(8)6-11/h1-7,24H.
What are the key properties of 6-[2,3,6-trichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-ol?
6-[2,3,6-trichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-ol has a molecular weight of 407.60 g/mol, XLogP of 7.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3,6-trichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-ol is sourced from PubChem (CID 19978827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).