1,1,1-trichloro-4,4,4-trifluorobutane-2,3-dione

C4Cl3F3O2 — CID 91051920

IUPAC1,1,1-trichloro-4,4,4-trifluorobutane-2,3-dione
SMILESO=C(C(=O)C(Cl)(Cl)Cl)C(F)(F)F
InChIInChI=1S/C4Cl3F3O2/c5-3(6,7)1(11)2(12)4(8,9)10
InChIKeyBUPCQQVNWAGPKW-UHFFFAOYSA-N
MW243.39 g/mol
LogP2.06
Rot. Bonds1

About 1,1,1-trichloro-4,4,4-trifluorobutane-2,3-dione

1,1,1-trichloro-4,4,4-trifluorobutane-2,3-dione (PubChem CID 91051920) has the molecular formula C4Cl3F3O2 and a molecular weight of 243.39 g/mol. Its IUPAC name is 1,1,1-trichloro-4,4,4-trifluorobutane-2,3-dione.

Molecular Properties

Compound Name1,1,1-trichloro-4,4,4-trifluorobutane-2,3-dione
PubChem CID91051920
Molecular FormulaC4Cl3F3O2
Molecular Weight243.39 g/mol
Exact Mass241.89
IUPAC Name1,1,1-trichloro-4,4,4-trifluorobutane-2,3-dione
SMILESO=C(C(=O)C(Cl)(Cl)Cl)C(F)(F)F
InChIInChI=1S/C4Cl3F3O2/c5-3(6,7)1(11)2(12)4(8,9)10
InChIKeyBUPCQQVNWAGPKW-UHFFFAOYSA-N
XLogP2.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-4,4,4-trifluorobutane-2,3-dione?
The IUPAC name of 1,1,1-trichloro-4,4,4-trifluorobutane-2,3-dione (CID 91051920) is 1,1,1-trichloro-4,4,4-trifluorobutane-2,3-dione.
What is the SMILES notation for 1,1,1-trichloro-4,4,4-trifluorobutane-2,3-dione?
The canonical SMILES for 1,1,1-trichloro-4,4,4-trifluorobutane-2,3-dione is O=C(C(=O)C(Cl)(Cl)Cl)C(F)(F)F.
What is the InChIKey of 1,1,1-trichloro-4,4,4-trifluorobutane-2,3-dione?
The InChIKey is BUPCQQVNWAGPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4Cl3F3O2/c5-3(6,7)1(11)2(12)4(8,9)10.
What are the key properties of 1,1,1-trichloro-4,4,4-trifluorobutane-2,3-dione?
1,1,1-trichloro-4,4,4-trifluorobutane-2,3-dione has a molecular weight of 243.39 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-4,4,4-trifluorobutane-2,3-dione is sourced from PubChem (CID 91051920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).