methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate

C12H7F7O3 — CID 146010980

IUPACmethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate
SMILESCOC(=O)c1ccccc1C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H7F7O3/c1-22-9(21)7-5-3-2-4-6(7)8(20)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3
InChIKeyLKVVQUXZTGPDSX-UHFFFAOYSA-N
MW332.17 g/mol
LogP3.49
Rot. Bonds4

About methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate

methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate (PubChem CID 146010980) has the molecular formula C12H7F7O3 and a molecular weight of 332.17 g/mol. Its IUPAC name is methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate
PubChem CID146010980
Molecular FormulaC12H7F7O3
Molecular Weight332.17 g/mol
Exact Mass332.03
IUPAC Namemethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate
SMILESCOC(=O)c1ccccc1C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H7F7O3/c1-22-9(21)7-5-3-2-4-6(7)8(20)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3
InChIKeyLKVVQUXZTGPDSX-UHFFFAOYSA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 53.49
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

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate
CID 146011064
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate
CID 139743551
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 2-(2-acetyloxy-2-methylpropanoyl)benzoate
CID 146010999
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
1-(2-ethylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146006566
methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate
CID 156765270
methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate
CID 171311860
methyl 2-(tert-butylcarbamoyl)benzoate
CID 108785469

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate?
The IUPAC name of methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate (CID 146010980) is methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate.
What is the SMILES notation for methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate?
The canonical SMILES for methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate is COC(=O)c1ccccc1C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate?
The InChIKey is LKVVQUXZTGPDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F7O3/c1-22-9(21)7-5-3-2-4-6(7)8(20)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3.
What are the key properties of methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate?
methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate has a molecular weight of 332.17 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate is sourced from PubChem (CID 146010980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).