5-chloro-1,1,1-trifluorooctadecane-2,4-dione

C18H30ClF3O2 — CID 20546960

IUPAC5-chloro-1,1,1-trifluorooctadecane-2,4-dione
SMILESCCCCCCCCCCCCCC(Cl)C(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C18H30ClF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(19)16(23)14-17(24)18(20,21)22/h15H,2-14H2,1H3
InChIKeyBUHVRBGJYOIISM-UHFFFAOYSA-N
MW370.88 g/mol
LogP6.39
Rot. Bonds15

About 5-chloro-1,1,1-trifluorooctadecane-2,4-dione

5-chloro-1,1,1-trifluorooctadecane-2,4-dione (PubChem CID 20546960) has the molecular formula C18H30ClF3O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is 5-chloro-1,1,1-trifluorooctadecane-2,4-dione.

Molecular Properties

Compound Name5-chloro-1,1,1-trifluorooctadecane-2,4-dione
PubChem CID20546960
Molecular FormulaC18H30ClF3O2
Molecular Weight370.88 g/mol
Exact Mass370.19
IUPAC Name5-chloro-1,1,1-trifluorooctadecane-2,4-dione
SMILESCCCCCCCCCCCCCC(Cl)C(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C18H30ClF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(19)16(23)14-17(24)18(20,21)22/h15H,2-14H2,1H3
InChIKeyBUHVRBGJYOIISM-UHFFFAOYSA-N
XLogP6.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.88
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,1,1-trifluorooctadecane-2,4-dione?
The IUPAC name of 5-chloro-1,1,1-trifluorooctadecane-2,4-dione (CID 20546960) is 5-chloro-1,1,1-trifluorooctadecane-2,4-dione.
What is the SMILES notation for 5-chloro-1,1,1-trifluorooctadecane-2,4-dione?
The canonical SMILES for 5-chloro-1,1,1-trifluorooctadecane-2,4-dione is CCCCCCCCCCCCCC(Cl)C(=O)CC(=O)C(F)(F)F.
What is the InChIKey of 5-chloro-1,1,1-trifluorooctadecane-2,4-dione?
The InChIKey is BUHVRBGJYOIISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(19)16(23)14-17(24)18(20,21)22/h15H,2-14H2,1H3.
What are the key properties of 5-chloro-1,1,1-trifluorooctadecane-2,4-dione?
5-chloro-1,1,1-trifluorooctadecane-2,4-dione has a molecular weight of 370.88 g/mol, XLogP of 6.39, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,1,1-trifluorooctadecane-2,4-dione is sourced from PubChem (CID 20546960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).