ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate

C11H9F5O2 — CID 53392900

IUPACethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
SMILESCCOC(=O)c1ccccc1C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F5O2/c1-2-18-9(17)7-5-3-4-6-8(7)10(12,13)11(14,15)16/h3-6H,2H2,1H3
InChIKeyRXYBGQXSFVHQQB-UHFFFAOYSA-N
MW268.18 g/mol
LogP3.52
Rot. Bonds3

About ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate

ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate (PubChem CID 53392900) has the molecular formula C11H9F5O2 and a molecular weight of 268.18 g/mol. Its IUPAC name is ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
PubChem CID53392900
Molecular FormulaC11H9F5O2
Molecular Weight268.18 g/mol
Exact Mass268.05
IUPAC Nameethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
SMILESCCOC(=O)c1ccccc1C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F5O2/c1-2-18-9(17)7-5-3-4-6-8(7)10(12,13)11(14,15)16/h3-6H,2H2,1H3
InChIKeyRXYBGQXSFVHQQB-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
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

ethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate
CID 132822384
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
ethyl 2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzoate
CID 156763938
ethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate
CID 134851136
ethyl 2-[dichloro(phenyl)methyl]benzoate
CID 154120216
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate?
The IUPAC name of ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate (CID 53392900) is ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate.
What is the SMILES notation for ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate?
The canonical SMILES for ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate is CCOC(=O)c1ccccc1C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate?
The InChIKey is RXYBGQXSFVHQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O2/c1-2-18-9(17)7-5-3-4-6-8(7)10(12,13)11(14,15)16/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate?
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate has a molecular weight of 268.18 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate is sourced from PubChem (CID 53392900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).