(2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate

C18H9Cl2F3O2 — CID 91726269

IUPAC(2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate
SMILESO=C(Oc1c(Cl)cc(Cl)c2ccccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H9Cl2F3O2/c19-14-9-15(20)16(13-4-2-1-3-12(13)14)25-17(24)10-5-7-11(8-6-10)18(21,22)23/h1-9H
InChIKeyHQKAFAFTZGXUQM-UHFFFAOYSA-N
MW385.17 g/mol
LogP6.38
Rot. Bonds2

About (2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate

(2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate (PubChem CID 91726269) has the molecular formula C18H9Cl2F3O2 and a molecular weight of 385.17 g/mol. Its IUPAC name is (2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate
PubChem CID91726269
Molecular FormulaC18H9Cl2F3O2
Molecular Weight385.17 g/mol
Exact Mass383.99
IUPAC Name(2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate
SMILESO=C(Oc1c(Cl)cc(Cl)c2ccccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H9Cl2F3O2/c19-14-9-15(20)16(13-4-2-1-3-12(13)14)25-17(24)10-5-7-11(8-6-10)18(21,22)23/h1-9H
InChIKeyHQKAFAFTZGXUQM-UHFFFAOYSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.17
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate?
The IUPAC name of (2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate (CID 91726269) is (2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate.
What is the SMILES notation for (2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate?
The canonical SMILES for (2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate is O=C(Oc1c(Cl)cc(Cl)c2ccccc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate?
The InChIKey is HQKAFAFTZGXUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F3O2/c19-14-9-15(20)16(13-4-2-1-3-12(13)14)25-17(24)10-5-7-11(8-6-10)18(21,22)23/h1-9H.
What are the key properties of (2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate?
(2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate has a molecular weight of 385.17 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 91726269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).