1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-one

C13H16ClFO — CID 114885174

IUPAC1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C13H16ClFO/c1-13(2,3)7-6-12(16)10-8-9(14)4-5-11(10)15/h4-5,8H,6-7H2,1-3H3
InChIKeyNTUIQVAXPZPIAO-UHFFFAOYSA-N
MW242.72 g/mol
LogP4.49
Rot. Bonds3

About 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-one

1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-one (PubChem CID 114885174) has the molecular formula C13H16ClFO and a molecular weight of 242.72 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-one
PubChem CID114885174
Molecular FormulaC13H16ClFO
Molecular Weight242.72 g/mol
Exact Mass242.09
IUPAC Name1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C13H16ClFO/c1-13(2,3)7-6-12(16)10-8-9(14)4-5-11(10)15/h4-5,8H,6-7H2,1-3H3
InChIKeyNTUIQVAXPZPIAO-UHFFFAOYSA-N
XLogP4.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-amino-4-chlorophenyl)-4,4-dimethylpentan-1-one
CID 64915000
1-(5-chloro-2-fluorophenyl)pentan-1-one
CID 83988319
1-(5-chloro-2-fluorophenyl)octan-1-one
CID 114885192
1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one
CID 103024686
1-(5-tert-butyl-2-fluorophenyl)butan-1-one
CID 83988546
1-(4-chloro-2-fluorophenyl)-5,5,5-trifluoropentan-1-one
CID 115515852
(2R)-5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487579
5-chloro-N-(4-chloro-2,2-dimethylbutyl)-2-fluorobenzamide
CID 106143106
1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
CID 114211394
5-chloro-2-fluorobenzoyl chloride
CID 2773604
1-(5-chloro-2-fluorophenyl)-2-(2-chloro-4-methylphenyl)ethanone
CID 106865288
1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 79953274

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-one?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-one (CID 114885174) is 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-one is CC(C)(C)CCC(=O)c1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-one?
The InChIKey is NTUIQVAXPZPIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO/c1-13(2,3)7-6-12(16)10-8-9(14)4-5-11(10)15/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-one?
1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-one has a molecular weight of 242.72 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 114885174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).