(6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate

C18H10BrF3O3 — CID 3327214

IUPAC(6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate
SMILESO=C(Oc1ccc2cc(Br)ccc2c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H10BrF3O3/c19-14-5-1-13-10-16(8-4-12(13)9-14)24-17(23)11-2-6-15(7-3-11)25-18(20,21)22/h1-10H
InChIKeyDIKNQGPBPJDOAG-UHFFFAOYSA-N
MW411.17 g/mol
LogP5.72
Rot. Bonds3

About (6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate

(6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate (PubChem CID 3327214) has the molecular formula C18H10BrF3O3 and a molecular weight of 411.17 g/mol. Its IUPAC name is (6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name(6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate
PubChem CID3327214
Molecular FormulaC18H10BrF3O3
Molecular Weight411.17 g/mol
Exact Mass409.98
IUPAC Name(6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate
SMILESO=C(Oc1ccc2cc(Br)ccc2c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H10BrF3O3/c19-14-5-1-13-10-16(8-4-12(13)9-14)24-17(23)11-2-6-15(7-3-11)25-18(20,21)22/h1-10H
InChIKeyDIKNQGPBPJDOAG-UHFFFAOYSA-N
XLogP5.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.17
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate?
The IUPAC name of (6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate (CID 3327214) is (6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for (6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate?
The canonical SMILES for (6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate is O=C(Oc1ccc2cc(Br)ccc2c1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate?
The InChIKey is DIKNQGPBPJDOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrF3O3/c19-14-5-1-13-10-16(8-4-12(13)9-14)24-17(23)11-2-6-15(7-3-11)25-18(20,21)22/h1-10H.
What are the key properties of (6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate?
(6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate has a molecular weight of 411.17 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 3327214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).