2,2,3,3,4,4,5,5-octafluoropentyl 3-fluorobenzoate

C12H7F9O2 — CID 91712058

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl 3-fluorobenzoate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1cccc(F)c1
InChIInChI=1S/C12H7F9O2/c13-7-3-1-2-6(4-7)8(22)23-5-10(16,17)12(20,21)11(18,19)9(14)15/h1-4,9H,5H2
InChIKeyYWVCFSSGXHKWPF-UHFFFAOYSA-N
MW354.17 g/mol
LogP4.15
Rot. Bonds6

About 2,2,3,3,4,4,5,5-octafluoropentyl 3-fluorobenzoate

2,2,3,3,4,4,5,5-octafluoropentyl 3-fluorobenzoate (PubChem CID 91712058) has the molecular formula C12H7F9O2 and a molecular weight of 354.17 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 3-fluorobenzoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl 3-fluorobenzoate
PubChem CID91712058
Molecular FormulaC12H7F9O2
Molecular Weight354.17 g/mol
Exact Mass354.03
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl 3-fluorobenzoate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1cccc(F)c1
InChIInChI=1S/C12H7F9O2/c13-7-3-1-2-6(4-7)8(22)23-5-10(16,17)12(20,21)11(18,19)9(14)15/h1-4,9H,5H2
InChIKeyYWVCFSSGXHKWPF-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate
CID 19776078
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
CID 99769617
heptadecyl 3-fluorobenzoate
CID 588123
6-chlorohexyl 3-fluorobenzoate
CID 91711869
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate
CID 2455236
pent-4-ynyl 3-fluorobenzoate
CID 87443058
methyl 3-fluorobenzoate
CID 521184
2-(tert-butylamino)ethyl 3-fluorobenzoate;hydrochloride
CID 146077742
dec-9-enyl 3-fluorobenzoate
CID 162393471
[2-[2-[2-(4-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl] 3-fluorobenzoate
CID 8612122
[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 4125940
[(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523873

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 3-fluorobenzoate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 3-fluorobenzoate (CID 91712058) is 2,2,3,3,4,4,5,5-octafluoropentyl 3-fluorobenzoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl 3-fluorobenzoate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 3-fluorobenzoate is O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1cccc(F)c1.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl 3-fluorobenzoate?
The InChIKey is YWVCFSSGXHKWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F9O2/c13-7-3-1-2-6(4-7)8(22)23-5-10(16,17)12(20,21)11(18,19)9(14)15/h1-4,9H,5H2.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 3-fluorobenzoate?
2,2,3,3,4,4,5,5-octafluoropentyl 3-fluorobenzoate has a molecular weight of 354.17 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl 3-fluorobenzoate is sourced from PubChem (CID 91712058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).