1-(2,5-dichloro-3-fluorophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

C10H2Cl2F8O — CID 146009518

IUPAC1-(2,5-dichloro-3-fluorophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESO=C(c1cc(Cl)cc(F)c1Cl)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H2Cl2F8O/c11-3-1-4(6(12)5(13)2-3)7(21)8(14,15)9(16,17)10(18,19)20/h1-2H
InChIKeyUDUSZBWMHYJWGY-UHFFFAOYSA-N
MW361.02 g/mol
LogP5.15
Rot. Bonds3

About 1-(2,5-dichloro-3-fluorophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

1-(2,5-dichloro-3-fluorophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (PubChem CID 146009518) has the molecular formula C10H2Cl2F8O and a molecular weight of 361.02 g/mol. Its IUPAC name is 1-(2,5-dichloro-3-fluorophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.

Molecular Properties

Compound Name1-(2,5-dichloro-3-fluorophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
PubChem CID146009518
Molecular FormulaC10H2Cl2F8O
Molecular Weight361.02 g/mol
Exact Mass359.94
IUPAC Name1-(2,5-dichloro-3-fluorophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESO=C(c1cc(Cl)cc(F)c1Cl)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H2Cl2F8O/c11-3-1-4(6(12)5(13)2-3)7(21)8(14,15)9(16,17)10(18,19)20/h1-2H
InChIKeyUDUSZBWMHYJWGY-UHFFFAOYSA-N
XLogP5.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.02
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichloro-3-fluorophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The IUPAC name of 1-(2,5-dichloro-3-fluorophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (CID 146009518) is 1-(2,5-dichloro-3-fluorophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.
What is the SMILES notation for 1-(2,5-dichloro-3-fluorophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The canonical SMILES for 1-(2,5-dichloro-3-fluorophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is O=C(c1cc(Cl)cc(F)c1Cl)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(2,5-dichloro-3-fluorophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The InChIKey is UDUSZBWMHYJWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2Cl2F8O/c11-3-1-4(6(12)5(13)2-3)7(21)8(14,15)9(16,17)10(18,19)20/h1-2H.
What are the key properties of 1-(2,5-dichloro-3-fluorophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
1-(2,5-dichloro-3-fluorophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one has a molecular weight of 361.02 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichloro-3-fluorophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is sourced from PubChem (CID 146009518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).