(4-phenylphenyl) 2,2,2-trichloroacetate

C14H9Cl3O2 — CID 67873117

IUPAC(4-phenylphenyl) 2,2,2-trichloroacetate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H9Cl3O2/c15-14(16,17)13(18)19-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKeyWCORGZQCOJBTNF-UHFFFAOYSA-N
MW315.58 g/mol
LogP4.63
Rot. Bonds2

About (4-phenylphenyl) 2,2,2-trichloroacetate

(4-phenylphenyl) 2,2,2-trichloroacetate (PubChem CID 67873117) has the molecular formula C14H9Cl3O2 and a molecular weight of 315.58 g/mol. Its IUPAC name is (4-phenylphenyl) 2,2,2-trichloroacetate.

Molecular Properties

Compound Name(4-phenylphenyl) 2,2,2-trichloroacetate
PubChem CID67873117
Molecular FormulaC14H9Cl3O2
Molecular Weight315.58 g/mol
Exact Mass313.97
IUPAC Name(4-phenylphenyl) 2,2,2-trichloroacetate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H9Cl3O2/c15-14(16,17)13(18)19-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKeyWCORGZQCOJBTNF-UHFFFAOYSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.58
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2,2-trichloroacetyl)oxybenzoic acid
CID 89263837
acetyl chloride;phenol;phenyl 2,2,2-trichloroacetate
CID 161432438
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
[4-(4-hydroxyphenyl)phenyl] phenyl carbonate
CID 146436469
(4-phenylphenyl) 2-methyl-2-nitrobutanoate
CID 89476105
[4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate
CID 101006575
(4-phenylphenyl) 2,4,6-trichloropyrimidine-5-carboxylate
CID 71411971
(4-phenylphenyl) 2-hydroxybenzoate
CID 19871808
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
(4-phenylphenyl) 3-chlorobenzoate
CID 7313882

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 2,2,2-trichloroacetate?
The IUPAC name of (4-phenylphenyl) 2,2,2-trichloroacetate (CID 67873117) is (4-phenylphenyl) 2,2,2-trichloroacetate.
What is the SMILES notation for (4-phenylphenyl) 2,2,2-trichloroacetate?
The canonical SMILES for (4-phenylphenyl) 2,2,2-trichloroacetate is O=C(Oc1ccc(-c2ccccc2)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of (4-phenylphenyl) 2,2,2-trichloroacetate?
The InChIKey is WCORGZQCOJBTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3O2/c15-14(16,17)13(18)19-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H.
What are the key properties of (4-phenylphenyl) 2,2,2-trichloroacetate?
(4-phenylphenyl) 2,2,2-trichloroacetate has a molecular weight of 315.58 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 2,2,2-trichloroacetate is sourced from PubChem (CID 67873117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).