(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate

C12H9F7O2 — CID 532391

IUPAC(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCc1cc(C)cc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H9F7O2/c1-6-3-7(2)5-8(4-6)21-9(20)10(13,14)11(15,16)12(17,18)19/h3-5H,1-2H3
InChIKeyKGUHSZWVKYJMGB-UHFFFAOYSA-N
MW318.19 g/mol
LogP4.04
Rot. Bonds3

About (3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate

(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 532391) has the molecular formula C12H9F7O2 and a molecular weight of 318.19 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID532391
Molecular FormulaC12H9F7O2
Molecular Weight318.19 g/mol
Exact Mass318.05
IUPAC Name(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCc1cc(C)cc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H9F7O2/c1-6-3-7(2)5-8(4-6)21-9(20)10(13,14)11(15,16)12(17,18)19/h3-5H,1-2H3
InChIKeyKGUHSZWVKYJMGB-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 54.04
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 (3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate (CID 532391) is (3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate is Cc1cc(C)cc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of (3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is KGUHSZWVKYJMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F7O2/c1-6-3-7(2)5-8(4-6)21-9(20)10(13,14)11(15,16)12(17,18)19/h3-5H,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 318.19 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 532391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).