ethyl 2-chloro-3,3,3-trifluoro-2-phenylmethoxypropanoate

C12H12ClF3O3 — CID 10108632

IUPACethyl 2-chloro-3,3,3-trifluoro-2-phenylmethoxypropanoate
SMILESCCOC(=O)C(Cl)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12ClF3O3/c1-2-18-10(17)11(13,12(14,15)16)19-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyJZUNOUQAIAXART-UHFFFAOYSA-N
MW296.67 g/mol
LogP3.26
Rot. Bonds5

About ethyl 2-chloro-3,3,3-trifluoro-2-phenylmethoxypropanoate

ethyl 2-chloro-3,3,3-trifluoro-2-phenylmethoxypropanoate (PubChem CID 10108632) has the molecular formula C12H12ClF3O3 and a molecular weight of 296.67 g/mol. Its IUPAC name is ethyl 2-chloro-3,3,3-trifluoro-2-phenylmethoxypropanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3,3,3-trifluoro-2-phenylmethoxypropanoate
PubChem CID10108632
Molecular FormulaC12H12ClF3O3
Molecular Weight296.67 g/mol
Exact Mass296.04
IUPAC Nameethyl 2-chloro-3,3,3-trifluoro-2-phenylmethoxypropanoate
SMILESCCOC(=O)C(Cl)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12ClF3O3/c1-2-18-10(17)11(13,12(14,15)16)19-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyJZUNOUQAIAXART-UHFFFAOYSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzyl lactate
CID 98054
Acetic acid, 2-chloro-, phenylmethyl ester
CID 8786
2-(Benzyloxy)propanoic acid
CID 245987
Ethyl 2-(benzyloxy)acetate
CID 290299
Methyl 2-(benzyloxy)propanoate
CID 561764
benzyl (2S)-2-hydroxypropanoate
CID 11052238
Benzyl 3-methyl-2-oxobutanoate
CID 11160044
(S)-2-(benzyloxy)propanoic acid
CID 11298298
Methyl 2-(benzyloxy)acetate
CID 11745225
Benzyl 2,2,2-trifluoroacetate
CID 561775
Benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
CID 131853254
(2R)-2-phenylmethoxypropanoic acid
CID 7000104

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3,3,3-trifluoro-2-phenylmethoxypropanoate?
The IUPAC name of ethyl 2-chloro-3,3,3-trifluoro-2-phenylmethoxypropanoate (CID 10108632) is ethyl 2-chloro-3,3,3-trifluoro-2-phenylmethoxypropanoate.
What is the SMILES notation for ethyl 2-chloro-3,3,3-trifluoro-2-phenylmethoxypropanoate?
The canonical SMILES for ethyl 2-chloro-3,3,3-trifluoro-2-phenylmethoxypropanoate is CCOC(=O)C(Cl)(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 2-chloro-3,3,3-trifluoro-2-phenylmethoxypropanoate?
The InChIKey is JZUNOUQAIAXART-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O3/c1-2-18-10(17)11(13,12(14,15)16)19-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-chloro-3,3,3-trifluoro-2-phenylmethoxypropanoate?
ethyl 2-chloro-3,3,3-trifluoro-2-phenylmethoxypropanoate has a molecular weight of 296.67 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3,3,3-trifluoro-2-phenylmethoxypropanoate is sourced from PubChem (CID 10108632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).