3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one

C12H14ClFO — CID 107882807

IUPAC3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one
SMILESCCC(Cc1ccc(Cl)c(F)c1)C(C)=O
InChIInChI=1S/C12H14ClFO/c1-3-10(8(2)15)6-9-4-5-11(13)12(14)7-9/h4-5,7,10H,3,6H2,1-2H3
InChIKeyBTAYWCGSAPTXJU-UHFFFAOYSA-N
MW228.69 g/mol
LogP3.64
Rot. Bonds4

About 3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one

3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one (PubChem CID 107882807) has the molecular formula C12H14ClFO and a molecular weight of 228.69 g/mol. Its IUPAC name is 3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one.

Molecular Properties

Compound Name3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one
PubChem CID107882807
Molecular FormulaC12H14ClFO
Molecular Weight228.69 g/mol
Exact Mass228.07
IUPAC Name3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one
SMILESCCC(Cc1ccc(Cl)c(F)c1)C(C)=O
InChIInChI=1S/C12H14ClFO/c1-3-10(8(2)15)6-9-4-5-11(13)12(14)7-9/h4-5,7,10H,3,6H2,1-2H3
InChIKeyBTAYWCGSAPTXJU-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

2-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 107882988
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid
CID 107883000
(2S)-2-[4-[(2S)-2-ethyl-3-oxobutyl]-2-fluorophenyl]propanoic acid
CID 124510517
1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one
CID 59670696
(2R)-2-amino-1-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 59670759
methyl (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 67966222
3-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxypentan-2-one
CID 103344031
3-(4-chloro-3-fluorophenyl)-2-fluoropropanoic acid
CID 130820068
1-(4-chloro-3-fluorophenyl)-3-hydroxypentan-2-one
CID 107884157
tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 114012328

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one?
The IUPAC name of 3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one (CID 107882807) is 3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one.
What is the SMILES notation for 3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one?
The canonical SMILES for 3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one is CCC(Cc1ccc(Cl)c(F)c1)C(C)=O.
What is the InChIKey of 3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one?
The InChIKey is BTAYWCGSAPTXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO/c1-3-10(8(2)15)6-9-4-5-11(13)12(14)7-9/h4-5,7,10H,3,6H2,1-2H3.
What are the key properties of 3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one?
3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-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 3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one is sourced from PubChem (CID 107882807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).