2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one

C12H5F11O2 — CID 146008869

IUPAC2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
SMILESO=C(c1ccc(OC(F)(F)C(F)F)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H5F11O2/c13-8(14)10(17,18)25-6-3-1-5(2-4-6)7(24)9(15,16)11(19,20)12(21,22)23/h1-4,8H
InChIKeyOJQWQXTWKSWPEH-UHFFFAOYSA-N
MW390.15 g/mol
LogP4.94
Rot. Bonds6

About 2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one

2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one (PubChem CID 146008869) has the molecular formula C12H5F11O2 and a molecular weight of 390.15 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
PubChem CID146008869
Molecular FormulaC12H5F11O2
Molecular Weight390.15 g/mol
Exact Mass390.01
IUPAC Name2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
SMILESO=C(c1ccc(OC(F)(F)C(F)F)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H5F11O2/c13-8(14)10(17,18)25-6-3-1-5(2-4-6)7(24)9(15,16)11(19,20)12(21,22)23/h1-4,8H
InChIKeyOJQWQXTWKSWPEH-UHFFFAOYSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.15
LogP ≤ 54.94
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

2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-one
CID 146008854
2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one
CID 146009194
2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 146008885
methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate
CID 146011064
2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
CID 146005397
piperidin-1-yl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 154455683
2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-propan-2-ylphenyl)pentan-1-one
CID 146007209
2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 114037996
4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid
CID 56628976
1-iodo-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 26985388
ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate
CID 11632715
(E)-1-(4-chlorophenyl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 88645389

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one (CID 146008869) is 2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one is O=C(c1ccc(OC(F)(F)C(F)F)cc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one?
The InChIKey is OJQWQXTWKSWPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F11O2/c13-8(14)10(17,18)25-6-3-1-5(2-4-6)7(24)9(15,16)11(19,20)12(21,22)23/h1-4,8H.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one?
2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one has a molecular weight of 390.15 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one is sourced from PubChem (CID 146008869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).