2-(2,2,3,3-tetrafluoro-4-methoxybutoxy)benzoate

C12H11F4O4- — CID 168826376

IUPAC2-(2,2,3,3-tetrafluoro-4-methoxybutoxy)benzoate
SMILESCOCC(F)(F)C(F)(F)COc1ccccc1C(=O)[O-]
InChIInChI=1S/C12H12F4O4/c1-19-6-11(13,14)12(15,16)7-20-9-5-3-2-4-8(9)10(17)18/h2-5H,6-7H2,1H3,(H,17,18)/p-1
InChIKeyKYGHEFBRYDBZKZ-UHFFFAOYSA-M
MW295.21 g/mol
LogP1.35
Rot. Bonds7

About 2-(2,2,3,3-tetrafluoro-4-methoxybutoxy)benzoate

2-(2,2,3,3-tetrafluoro-4-methoxybutoxy)benzoate (PubChem CID 168826376) has the molecular formula C12H11F4O4- and a molecular weight of 295.21 g/mol. Its IUPAC name is 2-(2,2,3,3-tetrafluoro-4-methoxybutoxy)benzoate.

Molecular Properties

Compound Name2-(2,2,3,3-tetrafluoro-4-methoxybutoxy)benzoate
PubChem CID168826376
Molecular FormulaC12H11F4O4-
Molecular Weight295.21 g/mol
Exact Mass295.06
IUPAC Name2-(2,2,3,3-tetrafluoro-4-methoxybutoxy)benzoate
SMILESCOCC(F)(F)C(F)(F)COc1ccccc1C(=O)[O-]
InChIInChI=1S/C12H12F4O4/c1-19-6-11(13,14)12(15,16)7-20-9-5-3-2-4-8(9)10(17)18/h2-5H,6-7H2,1H3,(H,17,18)/p-1
InChIKeyKYGHEFBRYDBZKZ-UHFFFAOYSA-M
XLogP1.35
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-(2,2,2-trifluoroethoxy)benzoate
CID 23667245
2-(trifluoromethoxy)benzoate
CID 6933714
2-methoxybenzoate;hydrochloride
CID 18793456
zinc bis(2-butoxybenzoate)
CID 67242742
2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride
CID 160645363
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644
magnesium bis(2-decoxybenzoate)
CID 70413847
calcium bis(2-[(2-methylpropan-2-yl)oxy]benzoate)
CID 141091959
2-propanoyloxybenzoate
CID 23200401
2-[[bis(2-methylpropyl)azaniumyl]methoxy]benzoate
CID 42300954
1-methoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-one
CID 107507935
2-ethoxy-3-(trifluoromethoxy)benzoate
CID 170681949

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3-tetrafluoro-4-methoxybutoxy)benzoate?
The IUPAC name of 2-(2,2,3,3-tetrafluoro-4-methoxybutoxy)benzoate (CID 168826376) is 2-(2,2,3,3-tetrafluoro-4-methoxybutoxy)benzoate.
What is the SMILES notation for 2-(2,2,3,3-tetrafluoro-4-methoxybutoxy)benzoate?
The canonical SMILES for 2-(2,2,3,3-tetrafluoro-4-methoxybutoxy)benzoate is COCC(F)(F)C(F)(F)COc1ccccc1C(=O)[O-].
What is the InChIKey of 2-(2,2,3,3-tetrafluoro-4-methoxybutoxy)benzoate?
The InChIKey is KYGHEFBRYDBZKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12F4O4/c1-19-6-11(13,14)12(15,16)7-20-9-5-3-2-4-8(9)10(17)18/h2-5H,6-7H2,1H3,(H,17,18)/p-1.
What are the key properties of 2-(2,2,3,3-tetrafluoro-4-methoxybutoxy)benzoate?
2-(2,2,3,3-tetrafluoro-4-methoxybutoxy)benzoate has a molecular weight of 295.21 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3-tetrafluoro-4-methoxybutoxy)benzoate is sourced from PubChem (CID 168826376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).