4-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]benzoyl chloride

C17H10ClF7O2 — CID 54183533

IUPAC4-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]benzoyl chloride
SMILESO=C(Cl)c1ccc(-c2ccc(OCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H10ClF7O2/c18-14(26)12-3-1-10(2-4-12)11-5-7-13(8-6-11)27-9-15(19,20)16(21,22)17(23,24)25/h1-8H,9H2
InChIKeyPDNLKHHPPRSRDB-UHFFFAOYSA-N
MW414.70 g/mol
LogP5.94
Rot. Bonds6

About 4-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]benzoyl chloride

4-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]benzoyl chloride (PubChem CID 54183533) has the molecular formula C17H10ClF7O2 and a molecular weight of 414.70 g/mol. Its IUPAC name is 4-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]benzoyl chloride.

Molecular Properties

Compound Name4-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]benzoyl chloride
PubChem CID54183533
Molecular FormulaC17H10ClF7O2
Molecular Weight414.70 g/mol
Exact Mass414.03
IUPAC Name4-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]benzoyl chloride
SMILESO=C(Cl)c1ccc(-c2ccc(OCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H10ClF7O2/c18-14(26)12-3-1-10(2-4-12)11-5-7-13(8-6-11)27-9-15(19,20)16(21,22)17(23,24)25/h1-8H,9H2
InChIKeyPDNLKHHPPRSRDB-UHFFFAOYSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.70
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]benzoyl chloride?
The IUPAC name of 4-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]benzoyl chloride (CID 54183533) is 4-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]benzoyl chloride.
What is the SMILES notation for 4-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]benzoyl chloride?
The canonical SMILES for 4-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]benzoyl chloride is O=C(Cl)c1ccc(-c2ccc(OCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]benzoyl chloride?
The InChIKey is PDNLKHHPPRSRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF7O2/c18-14(26)12-3-1-10(2-4-12)11-5-7-13(8-6-11)27-9-15(19,20)16(21,22)17(23,24)25/h1-8H,9H2.
What are the key properties of 4-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]benzoyl chloride?
4-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]benzoyl chloride has a molecular weight of 414.70 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]benzoyl chloride is sourced from PubChem (CID 54183533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).