(1-formylnaphthalen-2-yl) 2,2,2-trichloroacetate

C13H7Cl3O3 — CID 39199916

IUPAC(1-formylnaphthalen-2-yl) 2,2,2-trichloroacetate
SMILESO=Cc1c(OC(=O)C(Cl)(Cl)Cl)ccc2ccccc12
InChIInChI=1S/C13H7Cl3O3/c14-13(15,16)12(18)19-11-6-5-8-3-1-2-4-9(8)10(11)7-17/h1-7H
InChIKeyLIBMGYUHOWZNHI-UHFFFAOYSA-N
MW317.56 g/mol
LogP3.93
Rot. Bonds2

About (1-formylnaphthalen-2-yl) 2,2,2-trichloroacetate

(1-formylnaphthalen-2-yl) 2,2,2-trichloroacetate (PubChem CID 39199916) has the molecular formula C13H7Cl3O3 and a molecular weight of 317.56 g/mol. Its IUPAC name is (1-formylnaphthalen-2-yl) 2,2,2-trichloroacetate.

Molecular Properties

Compound Name(1-formylnaphthalen-2-yl) 2,2,2-trichloroacetate
PubChem CID39199916
Molecular FormulaC13H7Cl3O3
Molecular Weight317.56 g/mol
Exact Mass315.95
IUPAC Name(1-formylnaphthalen-2-yl) 2,2,2-trichloroacetate
SMILESO=Cc1c(OC(=O)C(Cl)(Cl)Cl)ccc2ccccc12
InChIInChI=1S/C13H7Cl3O3/c14-13(15,16)12(18)19-11-6-5-8-3-1-2-4-9(8)10(11)7-17/h1-7H
InChIKeyLIBMGYUHOWZNHI-UHFFFAOYSA-N
XLogP3.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.56
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-formylnaphthalen-2-yl) acetate
CID 2063426
(1-formylnaphthalen-2-yl) 2-fluorobenzoate
CID 40567233
(1-formylnaphthalen-2-yl) 4-methoxybenzoate
CID 4778907
(1-formylnaphthalen-2-yl) 2-chloro-6-fluorobenzoate
CID 39199802
dimethyl (Z)-2-(1-formylnaphthalen-2-yl)oxybut-2-enedioate
CID 23650328
2-chloronaphthalene-1-carbaldehyde
CID 19065818
2-[C-(1-formylnaphthalen-2-yl)oxycarbonimidoyl]prop-2-enoic acid
CID 143555581
2-(trideuteriomethoxy)naphthalene-1-carbaldehyde
CID 163342997
(1-formylnaphthalen-2-yl) 4-amino-2-hydroxybenzoate
CID 175352459
2-(1-formylnaphthalen-2-yl)oxybutanamide
CID 62901202
2-(5-hydroxypentoxy)naphthalene-1-carbaldehyde
CID 62228685
2-(2-methylprop-2-enoxy)naphthalene-1-carbaldehyde
CID 4737132

Frequently Asked Questions

What is the IUPAC name of (1-formylnaphthalen-2-yl) 2,2,2-trichloroacetate?
The IUPAC name of (1-formylnaphthalen-2-yl) 2,2,2-trichloroacetate (CID 39199916) is (1-formylnaphthalen-2-yl) 2,2,2-trichloroacetate.
What is the SMILES notation for (1-formylnaphthalen-2-yl) 2,2,2-trichloroacetate?
The canonical SMILES for (1-formylnaphthalen-2-yl) 2,2,2-trichloroacetate is O=Cc1c(OC(=O)C(Cl)(Cl)Cl)ccc2ccccc12.
What is the InChIKey of (1-formylnaphthalen-2-yl) 2,2,2-trichloroacetate?
The InChIKey is LIBMGYUHOWZNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3O3/c14-13(15,16)12(18)19-11-6-5-8-3-1-2-4-9(8)10(11)7-17/h1-7H.
What are the key properties of (1-formylnaphthalen-2-yl) 2,2,2-trichloroacetate?
(1-formylnaphthalen-2-yl) 2,2,2-trichloroacetate has a molecular weight of 317.56 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-formylnaphthalen-2-yl) 2,2,2-trichloroacetate is sourced from PubChem (CID 39199916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).