3,3,4,4-tetrafluoropentyl benzoate

C12H12F4O2 — CID 58568301

IUPAC3,3,4,4-tetrafluoropentyl benzoate
SMILESCC(F)(F)C(F)(F)CCOC(=O)c1ccccc1
InChIInChI=1S/C12H12F4O2/c1-11(13,14)12(15,16)7-8-18-10(17)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyGAKCLHOEZNUHEM-UHFFFAOYSA-N
MW264.22 g/mol
LogP3.52
Rot. Bonds5

About 3,3,4,4-tetrafluoropentyl benzoate

3,3,4,4-tetrafluoropentyl benzoate (PubChem CID 58568301) has the molecular formula C12H12F4O2 and a molecular weight of 264.22 g/mol. Its IUPAC name is 3,3,4,4-tetrafluoropentyl benzoate.

Molecular Properties

Compound Name3,3,4,4-tetrafluoropentyl benzoate
PubChem CID58568301
Molecular FormulaC12H12F4O2
Molecular Weight264.22 g/mol
Exact Mass264.08
IUPAC Name3,3,4,4-tetrafluoropentyl benzoate
SMILESCC(F)(F)C(F)(F)CCOC(=O)c1ccccc1
InChIInChI=1S/C12H12F4O2/c1-11(13,14)12(15,16)7-8-18-10(17)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyGAKCLHOEZNUHEM-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 53.52
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

3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
CID 87321833
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
4,4-dimethylpentyl benzoate
CID 138733970
(3,5-dihydroxy-3-methylpentyl) benzoate
CID 67520822
(5-bromo-3-hydroxy-3-methylpentyl) benzoate
CID 67520597
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881
(3-fluoro-3-methylbutyl) pyridine-3-carboxylate
CID 146343265
4-fluoro-4-methyl-6-(4-phenylbenzoyl)oxyhexanoic acid
CID 154714226
2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate
CID 102460321
azane;2-methoxyethyl benzoate
CID 174560204
4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid
CID 164747547

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluoropentyl benzoate?
The IUPAC name of 3,3,4,4-tetrafluoropentyl benzoate (CID 58568301) is 3,3,4,4-tetrafluoropentyl benzoate.
What is the SMILES notation for 3,3,4,4-tetrafluoropentyl benzoate?
The canonical SMILES for 3,3,4,4-tetrafluoropentyl benzoate is CC(F)(F)C(F)(F)CCOC(=O)c1ccccc1.
What is the InChIKey of 3,3,4,4-tetrafluoropentyl benzoate?
The InChIKey is GAKCLHOEZNUHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O2/c1-11(13,14)12(15,16)7-8-18-10(17)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of 3,3,4,4-tetrafluoropentyl benzoate?
3,3,4,4-tetrafluoropentyl benzoate has a molecular weight of 264.22 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluoropentyl benzoate is sourced from PubChem (CID 58568301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).