ethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate

C13H16ClFO3 — CID 62397211

IUPACethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)C(O)c1c(F)cccc1Cl
InChIInChI=1S/C13H16ClFO3/c1-4-18-12(17)13(2,3)11(16)10-8(14)6-5-7-9(10)15/h5-7,11,16H,4H2,1-3H3
InChIKeyBEIPTAQSGXUFHR-UHFFFAOYSA-N
MW274.72 g/mol
LogP3.10
Rot. Bonds4

About ethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate

ethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate (PubChem CID 62397211) has the molecular formula C13H16ClFO3 and a molecular weight of 274.72 g/mol. Its IUPAC name is ethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
PubChem CID62397211
Molecular FormulaC13H16ClFO3
Molecular Weight274.72 g/mol
Exact Mass274.08
IUPAC Nameethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)C(O)c1c(F)cccc1Cl
InChIInChI=1S/C13H16ClFO3/c1-4-18-12(17)13(2,3)11(16)10-8(14)6-5-7-9(10)15/h5-7,11,16H,4H2,1-3H3
InChIKeyBEIPTAQSGXUFHR-UHFFFAOYSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
ethyl 3-(2-chloro-6-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 104818468
(1R)-1-(2-chloro-6-fluorophenyl)-2,2,2-trifluoroethanol
CID 130512088
ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 55071318
ethyl 2-(2-chloro-6-fluorophenyl)-2-hydroxyethanimidate;hydrochloride
CID 13091979
ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate
CID 62396997
ethyl 3-(4-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62399012
diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate
CID 62393511
ethyl 2-(2-chloro-6-fluorophenyl)-2-(cyclopropylmethylamino)acetate
CID 54894456
ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate
CID 64540330
ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate
CID 22664966
ethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate
CID 124926176

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate (CID 62397211) is ethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)C(O)c1c(F)cccc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is BEIPTAQSGXUFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO3/c1-4-18-12(17)13(2,3)11(16)10-8(14)6-5-7-9(10)15/h5-7,11,16H,4H2,1-3H3.
What are the key properties of ethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate?
ethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 274.72 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 62397211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).