7-chloro-8,8,8-trifluorooctan-2-one

C8H12ClF3O — CID 90857766

IUPAC7-chloro-8,8,8-trifluorooctan-2-one
SMILESCC(=O)CCCCC(Cl)C(F)(F)F
InChIInChI=1S/C8H12ClF3O/c1-6(13)4-2-3-5-7(9)8(10,11)12/h7H,2-5H2,1H3
InChIKeyZHOLVKTYAVOBJO-UHFFFAOYSA-N
MW216.63 g/mol
LogP3.31
Rot. Bonds5

About 7-chloro-8,8,8-trifluorooctan-2-one

7-chloro-8,8,8-trifluorooctan-2-one (PubChem CID 90857766) has the molecular formula C8H12ClF3O and a molecular weight of 216.63 g/mol. Its IUPAC name is 7-chloro-8,8,8-trifluorooctan-2-one.

Molecular Properties

Compound Name7-chloro-8,8,8-trifluorooctan-2-one
PubChem CID90857766
Molecular FormulaC8H12ClF3O
Molecular Weight216.63 g/mol
Exact Mass216.05
IUPAC Name7-chloro-8,8,8-trifluorooctan-2-one
SMILESCC(=O)CCCCC(Cl)C(F)(F)F
InChIInChI=1S/C8H12ClF3O/c1-6(13)4-2-3-5-7(9)8(10,11)12/h7H,2-5H2,1H3
InChIKeyZHOLVKTYAVOBJO-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.63
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 7-chloro-8,8,8-trifluorooctan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

18,18-dihydroxyoctadecan-2-one
CID 123837048
18-methylnonadecan-2-one
CID 90921447
8-methylnonan-2-one
CID 528744
11-hydroxytridecan-2-one
CID 11687152
pentadecane-2,14-dione
CID 10966641
docosane-2,21-dione
CID 537416
10,13-dihydroxynonadecan-2-one
CID 164804782
7,7,7-trichloroheptan-2-one
CID 537392
7-methyldecan-2-one
CID 54155197
14-methylpentadecane-2,8-dione
CID 159096890
dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone
CID 140812366
12-fluorododecan-2-one
CID 11623

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8,8,8-trifluorooctan-2-one?
The IUPAC name of 7-chloro-8,8,8-trifluorooctan-2-one (CID 90857766) is 7-chloro-8,8,8-trifluorooctan-2-one.
What is the SMILES notation for 7-chloro-8,8,8-trifluorooctan-2-one?
The canonical SMILES for 7-chloro-8,8,8-trifluorooctan-2-one is CC(=O)CCCCC(Cl)C(F)(F)F.
What is the InChIKey of 7-chloro-8,8,8-trifluorooctan-2-one?
The InChIKey is ZHOLVKTYAVOBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClF3O/c1-6(13)4-2-3-5-7(9)8(10,11)12/h7H,2-5H2,1H3.
What are the key properties of 7-chloro-8,8,8-trifluorooctan-2-one?
7-chloro-8,8,8-trifluorooctan-2-one has a molecular weight of 216.63 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8,8,8-trifluorooctan-2-one is sourced from PubChem (CID 90857766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).