ethyl 2-[4-(2,2-dichloro-3-oxocyclobutyl)phenyl]-4,4,4-trifluoro-3-methylbutanoate

C17H17Cl2F3O3 — CID 76742011

IUPACethyl 2-[4-(2,2-dichloro-3-oxocyclobutyl)phenyl]-4,4,4-trifluoro-3-methylbutanoate
SMILESCCOC(=O)C(c1ccc(C2CC(=O)C2(Cl)Cl)cc1)C(C)C(F)(F)F
InChIInChI=1S/C17H17Cl2F3O3/c1-3-25-15(24)14(9(2)17(20,21)22)11-6-4-10(5-7-11)12-8-13(23)16(12,18)19/h4-7,9,12,14H,3,8H2,1-2H3
InChIKeyMERPIXJDXMQELI-UHFFFAOYSA-N
MW397.22 g/mol
LogP4.76
Rot. Bonds5

About ethyl 2-[4-(2,2-dichloro-3-oxocyclobutyl)phenyl]-4,4,4-trifluoro-3-methylbutanoate

ethyl 2-[4-(2,2-dichloro-3-oxocyclobutyl)phenyl]-4,4,4-trifluoro-3-methylbutanoate (PubChem CID 76742011) has the molecular formula C17H17Cl2F3O3 and a molecular weight of 397.22 g/mol. Its IUPAC name is ethyl 2-[4-(2,2-dichloro-3-oxocyclobutyl)phenyl]-4,4,4-trifluoro-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2,2-dichloro-3-oxocyclobutyl)phenyl]-4,4,4-trifluoro-3-methylbutanoate
PubChem CID76742011
Molecular FormulaC17H17Cl2F3O3
Molecular Weight397.22 g/mol
Exact Mass396.05
IUPAC Nameethyl 2-[4-(2,2-dichloro-3-oxocyclobutyl)phenyl]-4,4,4-trifluoro-3-methylbutanoate
SMILESCCOC(=O)C(c1ccc(C2CC(=O)C2(Cl)Cl)cc1)C(C)C(F)(F)F
InChIInChI=1S/C17H17Cl2F3O3/c1-3-25-15(24)14(9(2)17(20,21)22)11-6-4-10(5-7-11)12-8-13(23)16(12,18)19/h4-7,9,12,14H,3,8H2,1-2H3
InChIKeyMERPIXJDXMQELI-UHFFFAOYSA-N
XLogP4.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 54.76
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

ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate
CID 118102410
ethyl 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate
CID 76742085
tert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate
CID 58074550
ethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate
CID 58288191
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride
CID 58288347
(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 89455084
ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate
CID 76742095
[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 56612239
diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate
CID 7046713
ethyl 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,3-difluorocyclobutyl]acetate
CID 58288383
ethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate
CID 24749832

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,2-dichloro-3-oxocyclobutyl)phenyl]-4,4,4-trifluoro-3-methylbutanoate?
The IUPAC name of ethyl 2-[4-(2,2-dichloro-3-oxocyclobutyl)phenyl]-4,4,4-trifluoro-3-methylbutanoate (CID 76742011) is ethyl 2-[4-(2,2-dichloro-3-oxocyclobutyl)phenyl]-4,4,4-trifluoro-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[4-(2,2-dichloro-3-oxocyclobutyl)phenyl]-4,4,4-trifluoro-3-methylbutanoate?
The canonical SMILES for ethyl 2-[4-(2,2-dichloro-3-oxocyclobutyl)phenyl]-4,4,4-trifluoro-3-methylbutanoate is CCOC(=O)C(c1ccc(C2CC(=O)C2(Cl)Cl)cc1)C(C)C(F)(F)F.
What is the InChIKey of ethyl 2-[4-(2,2-dichloro-3-oxocyclobutyl)phenyl]-4,4,4-trifluoro-3-methylbutanoate?
The InChIKey is MERPIXJDXMQELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2F3O3/c1-3-25-15(24)14(9(2)17(20,21)22)11-6-4-10(5-7-11)12-8-13(23)16(12,18)19/h4-7,9,12,14H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[4-(2,2-dichloro-3-oxocyclobutyl)phenyl]-4,4,4-trifluoro-3-methylbutanoate?
ethyl 2-[4-(2,2-dichloro-3-oxocyclobutyl)phenyl]-4,4,4-trifluoro-3-methylbutanoate has a molecular weight of 397.22 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,2-dichloro-3-oxocyclobutyl)phenyl]-4,4,4-trifluoro-3-methylbutanoate is sourced from PubChem (CID 76742011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).