(2,2,2-trichloro-1-phenylethyl) 3-hydroxypropanoate

C11H11Cl3O3 — CID 174826449

IUPAC(2,2,2-trichloro-1-phenylethyl) 3-hydroxypropanoate
SMILESO=C(CCO)OC(c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl3O3/c12-11(13,14)10(17-9(16)6-7-15)8-4-2-1-3-5-8/h1-5,10,15H,6-7H2
InChIKeyAMDDHXIFZGGYHE-UHFFFAOYSA-N
MW297.57 g/mol
LogP3.02
Rot. Bonds4

About (2,2,2-trichloro-1-phenylethyl) 3-hydroxypropanoate

(2,2,2-trichloro-1-phenylethyl) 3-hydroxypropanoate (PubChem CID 174826449) has the molecular formula C11H11Cl3O3 and a molecular weight of 297.57 g/mol. Its IUPAC name is (2,2,2-trichloro-1-phenylethyl) 3-hydroxypropanoate.

Molecular Properties

Compound Name(2,2,2-trichloro-1-phenylethyl) 3-hydroxypropanoate
PubChem CID174826449
Molecular FormulaC11H11Cl3O3
Molecular Weight297.57 g/mol
Exact Mass295.98
IUPAC Name(2,2,2-trichloro-1-phenylethyl) 3-hydroxypropanoate
SMILESO=C(CCO)OC(c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl3O3/c12-11(13,14)10(17-9(16)6-7-15)8-4-2-1-3-5-8/h1-5,10,15H,6-7H2
InChIKeyAMDDHXIFZGGYHE-UHFFFAOYSA-N
XLogP3.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.57
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate
CID 174577634
[(1R)-2,2,2-trifluoro-1-phenylethyl] 2-chloroacetate
CID 14113255
20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate
CID 177226056
propan-2-yl 4-hydroxy-2-phenylbutanoate
CID 145423942
dichloromethyl 3-phenylpropanoate
CID 174396202
2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid
CID 101455888
(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
CID 90981293
bis(2,2-dimethyl-1-phenylpropyl) carbonate
CID 139502993
[(1R)-2-chloro-1-phenylethyl] pentanoate
CID 71352661
methane;1-phenylethyl butanoate
CID 175131064
[chloro(phenyl)methyl] 3-methylbutanoate
CID 172567471
1-chloro-6-hydroxy-1-phenylhexane-2,3-dione
CID 87705902

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trichloro-1-phenylethyl) 3-hydroxypropanoate?
The IUPAC name of (2,2,2-trichloro-1-phenylethyl) 3-hydroxypropanoate (CID 174826449) is (2,2,2-trichloro-1-phenylethyl) 3-hydroxypropanoate.
What is the SMILES notation for (2,2,2-trichloro-1-phenylethyl) 3-hydroxypropanoate?
The canonical SMILES for (2,2,2-trichloro-1-phenylethyl) 3-hydroxypropanoate is O=C(CCO)OC(c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of (2,2,2-trichloro-1-phenylethyl) 3-hydroxypropanoate?
The InChIKey is AMDDHXIFZGGYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3O3/c12-11(13,14)10(17-9(16)6-7-15)8-4-2-1-3-5-8/h1-5,10,15H,6-7H2.
What are the key properties of (2,2,2-trichloro-1-phenylethyl) 3-hydroxypropanoate?
(2,2,2-trichloro-1-phenylethyl) 3-hydroxypropanoate has a molecular weight of 297.57 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trichloro-1-phenylethyl) 3-hydroxypropanoate is sourced from PubChem (CID 174826449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).