2-chloro-1-(3-chloro-5-fluorophenyl)butan-1-one

C10H9Cl2FO — CID 130820578

IUPAC2-chloro-1-(3-chloro-5-fluorophenyl)butan-1-one
SMILESCCC(Cl)C(=O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C10H9Cl2FO/c1-2-9(12)10(14)6-3-7(11)5-8(13)4-6/h3-5,9H,2H2,1H3
InChIKeyBSHHKLVONNRGPV-UHFFFAOYSA-N
MW235.08 g/mol
LogP3.68
Rot. Bonds3

About 2-chloro-1-(3-chloro-5-fluorophenyl)butan-1-one

2-chloro-1-(3-chloro-5-fluorophenyl)butan-1-one (PubChem CID 130820578) has the molecular formula C10H9Cl2FO and a molecular weight of 235.08 g/mol. Its IUPAC name is 2-chloro-1-(3-chloro-5-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name2-chloro-1-(3-chloro-5-fluorophenyl)butan-1-one
PubChem CID130820578
Molecular FormulaC10H9Cl2FO
Molecular Weight235.08 g/mol
Exact Mass234.00
IUPAC Name2-chloro-1-(3-chloro-5-fluorophenyl)butan-1-one
SMILESCCC(Cl)C(=O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C10H9Cl2FO/c1-2-9(12)10(14)6-3-7(11)5-8(13)4-6/h3-5,9H,2H2,1H3
InChIKeyBSHHKLVONNRGPV-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(4-fluorophenyl)butan-1-one
CID 15459067
1-(3-chloro-5-fluorophenyl)propan-1-one;ethane
CID 162236083
2-chloro-1-(4-chloro-3,5-dimethylphenyl)butan-1-one
CID 146005576
3-chloro-N-ethyl-5-fluorobenzamide
CID 125115811
1-(3-chloro-5-fluorophenyl)-2,2-dimethylbutan-1-one
CID 24724053
2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one
CID 146006827
2-bromo-1-(3-chloro-5-fluorophenyl)ethanone
CID 86639184
2-chloro-1-(2,4-difluorophenyl)butan-1-one
CID 130136877
1-(3-chloro-5-fluorophenyl)octan-1-one
CID 146005683
N-(4-amino-4-oxobutan-2-yl)-3-chloro-5-fluoro-N-methylbenzamide
CID 131899534
ethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate
CID 107371228
N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-fluorobenzamide;hydrochloride
CID 120507470

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-chloro-5-fluorophenyl)butan-1-one?
The IUPAC name of 2-chloro-1-(3-chloro-5-fluorophenyl)butan-1-one (CID 130820578) is 2-chloro-1-(3-chloro-5-fluorophenyl)butan-1-one.
What is the SMILES notation for 2-chloro-1-(3-chloro-5-fluorophenyl)butan-1-one?
The canonical SMILES for 2-chloro-1-(3-chloro-5-fluorophenyl)butan-1-one is CCC(Cl)C(=O)c1cc(F)cc(Cl)c1.
What is the InChIKey of 2-chloro-1-(3-chloro-5-fluorophenyl)butan-1-one?
The InChIKey is BSHHKLVONNRGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2FO/c1-2-9(12)10(14)6-3-7(11)5-8(13)4-6/h3-5,9H,2H2,1H3.
What are the key properties of 2-chloro-1-(3-chloro-5-fluorophenyl)butan-1-one?
2-chloro-1-(3-chloro-5-fluorophenyl)butan-1-one has a molecular weight of 235.08 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-chloro-5-fluorophenyl)butan-1-one is sourced from PubChem (CID 130820578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).