1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one

C12H14ClFO — CID 112652607

IUPAC1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one
SMILESCC(C)C(=O)CCc1cccc(F)c1Cl
InChIInChI=1S/C12H14ClFO/c1-8(2)11(15)7-6-9-4-3-5-10(14)12(9)13/h3-5,8H,6-7H2,1-2H3
InChIKeyHTVDLSRIOJGXSF-UHFFFAOYSA-N
MW228.69 g/mol
LogP3.64
Rot. Bonds4

About 1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one

1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one (PubChem CID 112652607) has the molecular formula C12H14ClFO and a molecular weight of 228.69 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one
PubChem CID112652607
Molecular FormulaC12H14ClFO
Molecular Weight228.69 g/mol
Exact Mass228.07
IUPAC Name1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one
SMILESCC(C)C(=O)CCc1cccc(F)c1Cl
InChIInChI=1S/C12H14ClFO/c1-8(2)11(15)7-6-9-4-3-5-10(14)12(9)13/h3-5,8H,6-7H2,1-2H3
InChIKeyHTVDLSRIOJGXSF-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.69
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-chloro-3-fluorophenyl)-N-methylpropanamide
CID 71030233
1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one
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1-(2-chlorophenyl)-4-methylpentan-3-one
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6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one
CID 64504064
1-(2,6-dichlorophenyl)-4-methylpentan-3-one
CID 43175854
2-chloro-1-(2-chloroethyl)-3-fluorobenzene
CID 126973948
1-(2-chloro-4-fluorophenyl)-4-methylpentan-3-one
CID 43175852
methyl 3-(2-chloro-3-fluorophenyl)-2-hydroxypropanoate
CID 112653100
(2R)-2-[(2-chloro-3-fluorophenyl)methoxy]propanoic acid
CID 104875534
1-(2-chloro-3-fluorophenyl)hexan-3-ol
CID 112654007
3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one
CID 116575236
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CID 112653372

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one (CID 112652607) is 1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one is CC(C)C(=O)CCc1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one?
The InChIKey is HTVDLSRIOJGXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO/c1-8(2)11(15)7-6-9-4-3-5-10(14)12(9)13/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one?
1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one has a molecular weight of 228.69 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one is sourced from PubChem (CID 112652607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).