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

C12H14ClFO — CID 123846635

IUPAC4-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one
SMILESCC(=O)C(C)C(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14ClFO/c1-7(9(3)15)8(2)10-4-5-12(14)11(13)6-10/h4-8H,1-3H3
InChIKeyNGJUPRUYJBGGDG-UHFFFAOYSA-N
MW228.69 g/mol
LogP3.81
Rot. Bonds3

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

4-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one (PubChem CID 123846635) has the molecular formula C12H14ClFO and a molecular weight of 228.69 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one
PubChem CID123846635
Molecular FormulaC12H14ClFO
Molecular Weight228.69 g/mol
Exact Mass228.07
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one
SMILESCC(=O)C(C)C(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14ClFO/c1-7(9(3)15)8(2)10-4-5-12(14)11(13)6-10/h4-8H,1-3H3
InChIKeyNGJUPRUYJBGGDG-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.69
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one
CID 101434989
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1-(3-chloro-4-fluorophenyl)ethylurea
CID 121418014
N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]acetamide;ethane
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(3-chloro-4-fluorophenyl)-(4-propan-2-ylphenyl)methanol
CID 63094658
2-(3-chloro-4-fluorophenyl)-N,4-dimethylpentan-3-amine
CID 79298067
2-chloro-2-(3-chloro-4-fluorophenyl)-N-propan-2-ylacetamide
CID 81166501
1-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43745931
4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid
CID 43321605
(1R,2R)-1-amino-1-(3-chloro-4-fluorophenyl)propan-2-ol
CID 130663904
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CID 81146137

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one (CID 123846635) is 4-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one is CC(=O)C(C)C(C)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one?
The InChIKey is NGJUPRUYJBGGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO/c1-7(9(3)15)8(2)10-4-5-12(14)11(13)6-10/h4-8H,1-3H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one?
4-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one has a molecular weight of 228.69 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one is sourced from PubChem (CID 123846635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).