methyl 3-(2,2,3,3,3-pentafluoropropanoyl)benzoate

C11H7F5O3 — CID 146011015

IUPACmethyl 3-(2,2,3,3,3-pentafluoropropanoyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H7F5O3/c1-19-9(18)7-4-2-3-6(5-7)8(17)10(12,13)11(14,15)16/h2-5H,1H3
InChIKeyVYQAVZRGGHOBCW-UHFFFAOYSA-N
MW282.16 g/mol
LogP2.85
Rot. Bonds3

About methyl 3-(2,2,3,3,3-pentafluoropropanoyl)benzoate

methyl 3-(2,2,3,3,3-pentafluoropropanoyl)benzoate (PubChem CID 146011015) has the molecular formula C11H7F5O3 and a molecular weight of 282.16 g/mol. Its IUPAC name is methyl 3-(2,2,3,3,3-pentafluoropropanoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2,2,3,3,3-pentafluoropropanoyl)benzoate
PubChem CID146011015
Molecular FormulaC11H7F5O3
Molecular Weight282.16 g/mol
Exact Mass282.03
IUPAC Namemethyl 3-(2,2,3,3,3-pentafluoropropanoyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H7F5O3/c1-19-9(18)7-4-2-3-6(5-7)8(17)10(12,13)11(14,15)16/h2-5H,1H3
InChIKeyVYQAVZRGGHOBCW-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-(3-bromopropanoyl)benzoate
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methyl 3-fluorobenzoate
CID 521184
methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate
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CID 141161922
4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 175290504
methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
CID 66511365
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2,3,3,3-pentafluoropropanoyl)benzoate?
The IUPAC name of methyl 3-(2,2,3,3,3-pentafluoropropanoyl)benzoate (CID 146011015) is methyl 3-(2,2,3,3,3-pentafluoropropanoyl)benzoate.
What is the SMILES notation for methyl 3-(2,2,3,3,3-pentafluoropropanoyl)benzoate?
The canonical SMILES for methyl 3-(2,2,3,3,3-pentafluoropropanoyl)benzoate is COC(=O)c1cccc(C(=O)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of methyl 3-(2,2,3,3,3-pentafluoropropanoyl)benzoate?
The InChIKey is VYQAVZRGGHOBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5O3/c1-19-9(18)7-4-2-3-6(5-7)8(17)10(12,13)11(14,15)16/h2-5H,1H3.
What are the key properties of methyl 3-(2,2,3,3,3-pentafluoropropanoyl)benzoate?
methyl 3-(2,2,3,3,3-pentafluoropropanoyl)benzoate has a molecular weight of 282.16 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2,3,3,3-pentafluoropropanoyl)benzoate is sourced from PubChem (CID 146011015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).