(3-ethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate

C12H9F7O2 — CID 91703461

IUPAC(3-ethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCc1cccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H9F7O2/c1-2-7-4-3-5-8(6-7)21-9(20)10(13,14)11(15,16)12(17,18)19/h3-6H,2H2,1H3
InChIKeyGQMIHPWXWPVYRJ-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.99
Rot. Bonds4

About (3-ethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate

(3-ethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91703461) has the molecular formula C12H9F7O2 and a molecular weight of 318.19 g/mol. Its IUPAC name is (3-ethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(3-ethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91703461
Molecular FormulaC12H9F7O2
Molecular Weight318.19 g/mol
Exact Mass318.05
IUPAC Name(3-ethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCc1cccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H9F7O2/c1-2-7-4-3-5-8(6-7)21-9(20)10(13,14)11(15,16)12(17,18)19/h3-6H,2H2,1H3
InChIKeyGQMIHPWXWPVYRJ-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (3-ethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91703461) is (3-ethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (3-ethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (3-ethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate is CCc1cccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of (3-ethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is GQMIHPWXWPVYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F7O2/c1-2-7-4-3-5-8(6-7)21-9(20)10(13,14)11(15,16)12(17,18)19/h3-6H,2H2,1H3.
What are the key properties of (3-ethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
(3-ethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 318.19 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91703461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).