1-chloro-1-cyclohexyl-5-fluoro-4-(fluoromethyl)-4-methylpentan-3-one

C13H21ClF2O — CID 57122592

IUPAC1-chloro-1-cyclohexyl-5-fluoro-4-(fluoromethyl)-4-methylpentan-3-one
SMILESCC(CF)(CF)C(=O)CC(Cl)C1CCCCC1
InChIInChI=1S/C13H21ClF2O/c1-13(8-15,9-16)12(17)7-11(14)10-5-3-2-4-6-10/h10-11H,2-9H2,1H3
InChIKeyLCHGTRJOGCFDIH-UHFFFAOYSA-N
MW266.76 g/mol
LogP4.08
Rot. Bonds6

About 1-chloro-1-cyclohexyl-5-fluoro-4-(fluoromethyl)-4-methylpentan-3-one

1-chloro-1-cyclohexyl-5-fluoro-4-(fluoromethyl)-4-methylpentan-3-one (PubChem CID 57122592) has the molecular formula C13H21ClF2O and a molecular weight of 266.76 g/mol. Its IUPAC name is 1-chloro-1-cyclohexyl-5-fluoro-4-(fluoromethyl)-4-methylpentan-3-one.

Molecular Properties

Compound Name1-chloro-1-cyclohexyl-5-fluoro-4-(fluoromethyl)-4-methylpentan-3-one
PubChem CID57122592
Molecular FormulaC13H21ClF2O
Molecular Weight266.76 g/mol
Exact Mass266.12
IUPAC Name1-chloro-1-cyclohexyl-5-fluoro-4-(fluoromethyl)-4-methylpentan-3-one
SMILESCC(CF)(CF)C(=O)CC(Cl)C1CCCCC1
InChIInChI=1S/C13H21ClF2O/c1-13(8-15,9-16)12(17)7-11(14)10-5-3-2-4-6-10/h10-11H,2-9H2,1H3
InChIKeyLCHGTRJOGCFDIH-UHFFFAOYSA-N
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.76
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-cyclohexyl-5-fluoro-4-(fluoromethyl)-4-methylpentan-3-one?
The IUPAC name of 1-chloro-1-cyclohexyl-5-fluoro-4-(fluoromethyl)-4-methylpentan-3-one (CID 57122592) is 1-chloro-1-cyclohexyl-5-fluoro-4-(fluoromethyl)-4-methylpentan-3-one.
What is the SMILES notation for 1-chloro-1-cyclohexyl-5-fluoro-4-(fluoromethyl)-4-methylpentan-3-one?
The canonical SMILES for 1-chloro-1-cyclohexyl-5-fluoro-4-(fluoromethyl)-4-methylpentan-3-one is CC(CF)(CF)C(=O)CC(Cl)C1CCCCC1.
What is the InChIKey of 1-chloro-1-cyclohexyl-5-fluoro-4-(fluoromethyl)-4-methylpentan-3-one?
The InChIKey is LCHGTRJOGCFDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClF2O/c1-13(8-15,9-16)12(17)7-11(14)10-5-3-2-4-6-10/h10-11H,2-9H2,1H3.
What are the key properties of 1-chloro-1-cyclohexyl-5-fluoro-4-(fluoromethyl)-4-methylpentan-3-one?
1-chloro-1-cyclohexyl-5-fluoro-4-(fluoromethyl)-4-methylpentan-3-one has a molecular weight of 266.76 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-cyclohexyl-5-fluoro-4-(fluoromethyl)-4-methylpentan-3-one is sourced from PubChem (CID 57122592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).