(2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate

C14H15F5O2 — CID 163990899

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate
SMILESCCC(C(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(C)(C)C
InChIInChI=1S/C14H15F5O2/c1-5-6(14(2,3)4)13(20)21-12-10(18)8(16)7(15)9(17)11(12)19/h6H,5H2,1-4H3
InChIKeyUANLLCYJPWPRLN-UHFFFAOYSA-N
MW310.26 g/mol
LogP4.36
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate

(2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate (PubChem CID 163990899) has the molecular formula C14H15F5O2 and a molecular weight of 310.26 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate
PubChem CID163990899
Molecular FormulaC14H15F5O2
Molecular Weight310.26 g/mol
Exact Mass310.10
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate
SMILESCCC(C(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(C)(C)C
InChIInChI=1S/C14H15F5O2/c1-5-6(14(2,3)4)13(20)21-12-10(18)8(16)7(15)9(17)11(12)19/h6H,5H2,1-4H3
InChIKeyUANLLCYJPWPRLN-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(2,3,4,5,6-pentafluorophenyl) 2-ethylpropanedioate
CID 130209958
bis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate
CID 130210024
(2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate
CID 174871940
bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate
CID 91734400
(2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate
CID 117051226
ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate
CID 171836152
1-O-nonyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate
CID 91691533
1-O-(2,3,4,5,6-pentafluorophenyl) 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91692925
1-O-pentadecyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate
CID 91692926
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
(2,3,4,5,6-pentafluorophenyl) 2-amino-2-[ethyl(dimethoxy)silyl]acetate
CID 90170530
1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate
CID 118260614

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate (CID 163990899) is (2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate is CCC(C(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(C)(C)C.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate?
The InChIKey is UANLLCYJPWPRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F5O2/c1-5-6(14(2,3)4)13(20)21-12-10(18)8(16)7(15)9(17)11(12)19/h6H,5H2,1-4H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate?
(2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate has a molecular weight of 310.26 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate is sourced from PubChem (CID 163990899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).