benzhydryl 2,2-dichloroacetate

C15H12Cl2O2 — CID 102144827

IUPACbenzhydryl 2,2-dichloroacetate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C(Cl)Cl
InChIInChI=1S/C15H12Cl2O2/c16-14(17)15(18)19-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H
InChIKeyMLXJQZZXSLIJGF-UHFFFAOYSA-N
MW295.17 g/mol
LogP4.12
Rot. Bonds4

About benzhydryl 2,2-dichloroacetate

benzhydryl 2,2-dichloroacetate (PubChem CID 102144827) has the molecular formula C15H12Cl2O2 and a molecular weight of 295.17 g/mol. Its IUPAC name is benzhydryl 2,2-dichloroacetate.

Molecular Properties

Compound Namebenzhydryl 2,2-dichloroacetate
PubChem CID102144827
Molecular FormulaC15H12Cl2O2
Molecular Weight295.17 g/mol
Exact Mass294.02
IUPAC Namebenzhydryl 2,2-dichloroacetate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C(Cl)Cl
InChIInChI=1S/C15H12Cl2O2/c16-14(17)15(18)19-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H
InChIKeyMLXJQZZXSLIJGF-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (2R)-2-chloropropanoate
CID 14524946
benzhydryl 2,2-dihydroxyacetate
CID 11076121
[(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dichloroacetate
CID 14579293
3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
CID 12907537
benzhydryl (2S)-2-bromopropanoate
CID 124603852
benzhydryl acetate;hydrazine
CID 122610283
benzhydryl (2R)-2-bromo-3-hydroxypropanoate
CID 125496353
benzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 102057605
dibenzhydryl (E)-but-2-enedioate
CID 19073748
benzhydryl 1-hydroxycyclopropane-1-carboxylate
CID 125496378
2-benzhydryloxycarbonylbut-3-enoic acid
CID 174510218
benzhydryl (2S)-2-hydroxy-4-methylpentanoate
CID 10266710

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2,2-dichloroacetate?
The IUPAC name of benzhydryl 2,2-dichloroacetate (CID 102144827) is benzhydryl 2,2-dichloroacetate.
What is the SMILES notation for benzhydryl 2,2-dichloroacetate?
The canonical SMILES for benzhydryl 2,2-dichloroacetate is O=C(OC(c1ccccc1)c1ccccc1)C(Cl)Cl.
What is the InChIKey of benzhydryl 2,2-dichloroacetate?
The InChIKey is MLXJQZZXSLIJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O2/c16-14(17)15(18)19-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H.
What are the key properties of benzhydryl 2,2-dichloroacetate?
benzhydryl 2,2-dichloroacetate has a molecular weight of 295.17 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2,2-dichloroacetate is sourced from PubChem (CID 102144827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).