methyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooct-1-ynyl)benzoate

C16H11F9O2 — CID 153324368

IUPACmethyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooct-1-ynyl)benzoate
SMILESCOC(=O)c1ccccc1C#CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H11F9O2/c1-27-12(26)11-8-3-2-6-10(11)7-4-5-9-13(17,18)14(19,20)15(21,22)16(23,24)25/h2-3,6,8H,5,9H2,1H3
InChIKeyUJQTVYXNFFGEDG-UHFFFAOYSA-N
MW406.24 g/mol
LogP5.07
Rot. Bonds5

About methyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooct-1-ynyl)benzoate

methyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooct-1-ynyl)benzoate (PubChem CID 153324368) has the molecular formula C16H11F9O2 and a molecular weight of 406.24 g/mol. Its IUPAC name is methyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooct-1-ynyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooct-1-ynyl)benzoate
PubChem CID153324368
Molecular FormulaC16H11F9O2
Molecular Weight406.24 g/mol
Exact Mass406.06
IUPAC Namemethyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooct-1-ynyl)benzoate
SMILESCOC(=O)c1ccccc1C#CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H11F9O2/c1-27-12(26)11-8-3-2-6-10(11)7-4-5-9-13(17,18)14(19,20)15(21,22)16(23,24)25/h2-3,6,8H,5,9H2,1H3
InChIKeyUJQTVYXNFFGEDG-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.24
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate
CID 146010980
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-methoxybenzoate
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CID 139743551
methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
CID 54922071
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
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di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(3-fluorooct-1-ynyl)benzoate
CID 145311034
methyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride
CID 67288685
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonyl)benzoate
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methyl 2-(2-cyclohexylethynyl)benzoate
CID 50900175

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooct-1-ynyl)benzoate?
The IUPAC name of methyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooct-1-ynyl)benzoate (CID 153324368) is methyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooct-1-ynyl)benzoate.
What is the SMILES notation for methyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooct-1-ynyl)benzoate?
The canonical SMILES for methyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooct-1-ynyl)benzoate is COC(=O)c1ccccc1C#CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooct-1-ynyl)benzoate?
The InChIKey is UJQTVYXNFFGEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F9O2/c1-27-12(26)11-8-3-2-6-10(11)7-4-5-9-13(17,18)14(19,20)15(21,22)16(23,24)25/h2-3,6,8H,5,9H2,1H3.
What are the key properties of methyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooct-1-ynyl)benzoate?
methyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooct-1-ynyl)benzoate has a molecular weight of 406.24 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooct-1-ynyl)benzoate is sourced from PubChem (CID 153324368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).