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

C18H9Cl2F3O2 — CID 91726264

IUPAC(2,4-dichloronaphthalen-1-yl) 2-(trifluoromethyl)benzoate
SMILESO=C(Oc1c(Cl)cc(Cl)c2ccccc12)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H9Cl2F3O2/c19-14-9-15(20)16(11-6-2-1-5-10(11)14)25-17(24)12-7-3-4-8-13(12)18(21,22)23/h1-9H
InChIKeyMHPPKASTYHXICB-UHFFFAOYSA-N
MW385.17 g/mol
LogP6.38
Rot. Bonds2

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

(2,4-dichloronaphthalen-1-yl) 2-(trifluoromethyl)benzoate (PubChem CID 91726264) has the molecular formula C18H9Cl2F3O2 and a molecular weight of 385.17 g/mol. Its IUPAC name is (2,4-dichloronaphthalen-1-yl) 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2,4-dichloronaphthalen-1-yl) 2-(trifluoromethyl)benzoate
PubChem CID91726264
Molecular FormulaC18H9Cl2F3O2
Molecular Weight385.17 g/mol
Exact Mass383.99
IUPAC Name(2,4-dichloronaphthalen-1-yl) 2-(trifluoromethyl)benzoate
SMILESO=C(Oc1c(Cl)cc(Cl)c2ccccc12)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H9Cl2F3O2/c19-14-9-15(20)16(11-6-2-1-5-10(11)14)25-17(24)12-7-3-4-8-13(12)18(21,22)23/h1-9H
InChIKeyMHPPKASTYHXICB-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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Related Compounds

[2-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726256
(4-chlorophenyl) 2-(trifluoromethyl)benzoate
CID 532424
(2,4-dichloronaphthalen-1-yl) 2,4-difluorobenzoate
CID 91717057
[3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726272
(3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate
CID 532425
bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate
CID 54423741
methyl 2-(trifluoromethyl)benzoate
CID 2775578
(2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate
CID 91717061
(2,4-dichloronaphthalen-1-yl) 2,2-dimethylpropanoate
CID 91734569
N-(3,5-dichloro-4-hydroxyphenyl)-2-(trifluoromethyl)benzamide
CID 108808083
(2,5-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 43344618
2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate
CID 91726282

Frequently Asked Questions

What is the IUPAC name of (2,4-dichloronaphthalen-1-yl) 2-(trifluoromethyl)benzoate?
The IUPAC name of (2,4-dichloronaphthalen-1-yl) 2-(trifluoromethyl)benzoate (CID 91726264) is (2,4-dichloronaphthalen-1-yl) 2-(trifluoromethyl)benzoate.
What is the SMILES notation for (2,4-dichloronaphthalen-1-yl) 2-(trifluoromethyl)benzoate?
The canonical SMILES for (2,4-dichloronaphthalen-1-yl) 2-(trifluoromethyl)benzoate is O=C(Oc1c(Cl)cc(Cl)c2ccccc12)c1ccccc1C(F)(F)F.
What is the InChIKey of (2,4-dichloronaphthalen-1-yl) 2-(trifluoromethyl)benzoate?
The InChIKey is MHPPKASTYHXICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F3O2/c19-14-9-15(20)16(11-6-2-1-5-10(11)14)25-17(24)12-7-3-4-8-13(12)18(21,22)23/h1-9H.
What are the key properties of (2,4-dichloronaphthalen-1-yl) 2-(trifluoromethyl)benzoate?
(2,4-dichloronaphthalen-1-yl) 2-(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) 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 91726264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).