5-(1,1,2,2,3,3,3-heptafluoropropoxy)benzene-1,3-dicarbonyl chloride

C11H3Cl2F7O3 — CID 139767861

IUPAC5-(1,1,2,2,3,3,3-heptafluoropropoxy)benzene-1,3-dicarbonyl chloride
SMILESO=C(Cl)c1cc(OC(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)Cl)c1
InChIInChI=1S/C11H3Cl2F7O3/c12-7(21)4-1-5(8(13)22)3-6(2-4)23-11(19,20)9(14,15)10(16,17)18/h1-3H
InChIKeyBYYFQHAINLESRH-UHFFFAOYSA-N
MW387.03 g/mol
LogP4.61
Rot. Bonds5

About 5-(1,1,2,2,3,3,3-heptafluoropropoxy)benzene-1,3-dicarbonyl chloride

5-(1,1,2,2,3,3,3-heptafluoropropoxy)benzene-1,3-dicarbonyl chloride (PubChem CID 139767861) has the molecular formula C11H3Cl2F7O3 and a molecular weight of 387.03 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,3-heptafluoropropoxy)benzene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,3-heptafluoropropoxy)benzene-1,3-dicarbonyl chloride
PubChem CID139767861
Molecular FormulaC11H3Cl2F7O3
Molecular Weight387.03 g/mol
Exact Mass385.93
IUPAC Name5-(1,1,2,2,3,3,3-heptafluoropropoxy)benzene-1,3-dicarbonyl chloride
SMILESO=C(Cl)c1cc(OC(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)Cl)c1
InChIInChI=1S/C11H3Cl2F7O3/c12-7(21)4-1-5(8(13)22)3-6(2-4)23-11(19,20)9(14,15)10(16,17)18/h1-3H
InChIKeyBYYFQHAINLESRH-UHFFFAOYSA-N
XLogP4.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.03
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene-1,3-dicarbonyl chloride
CID 101055893
5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzene-1,3-dicarbonyl chloride
CID 101056240
3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride
CID 19913440
(3,5-dicarbonochloridoylphenyl) carbonochloridate
CID 21468247
1,3,5-tris(1,1,2,2,2-pentafluoroethoxy)benzene
CID 50742090
benzene-1,3,5-tricarbonyl chloride;cyclohexane
CID 174669579
acetonitrile;benzene-1,3,5-tricarbonyl chloride
CID 175195500
5-[[4-[(3,5-dicarbonochloridoylphenoxy)methyl]phenyl]methoxy]benzene-1,3-dicarbonyl chloride
CID 10816271
4-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]benzoyl chloride
CID 54183533
diethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate
CID 162534889
3-chloro-5-[4-(trifluoromethoxy)phenyl]benzoyl chloride
CID 134629860
tert-butyl 3,5-dicarbonochloridoylbenzoate
CID 58288787

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropoxy)benzene-1,3-dicarbonyl chloride?
The IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropoxy)benzene-1,3-dicarbonyl chloride (CID 139767861) is 5-(1,1,2,2,3,3,3-heptafluoropropoxy)benzene-1,3-dicarbonyl chloride.
What is the SMILES notation for 5-(1,1,2,2,3,3,3-heptafluoropropoxy)benzene-1,3-dicarbonyl chloride?
The canonical SMILES for 5-(1,1,2,2,3,3,3-heptafluoropropoxy)benzene-1,3-dicarbonyl chloride is O=C(Cl)c1cc(OC(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)Cl)c1.
What is the InChIKey of 5-(1,1,2,2,3,3,3-heptafluoropropoxy)benzene-1,3-dicarbonyl chloride?
The InChIKey is BYYFQHAINLESRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3Cl2F7O3/c12-7(21)4-1-5(8(13)22)3-6(2-4)23-11(19,20)9(14,15)10(16,17)18/h1-3H.
What are the key properties of 5-(1,1,2,2,3,3,3-heptafluoropropoxy)benzene-1,3-dicarbonyl chloride?
5-(1,1,2,2,3,3,3-heptafluoropropoxy)benzene-1,3-dicarbonyl chloride has a molecular weight of 387.03 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,3-heptafluoropropoxy)benzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 139767861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).