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

C13H16ClFO — CID 103042772

IUPAC1-(3-chloro-4-fluorophenyl)-3-ethylpentan-2-one
SMILESCCC(CC)C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFO/c1-3-10(4-2)13(16)8-9-5-6-12(15)11(14)7-9/h5-7,10H,3-4,8H2,1-2H3
InChIKeyKPEBOGQAGWPNKJ-UHFFFAOYSA-N
MW242.72 g/mol
LogP4.03
Rot. Bonds5

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

1-(3-chloro-4-fluorophenyl)-3-ethylpentan-2-one (PubChem CID 103042772) has the molecular formula C13H16ClFO and a molecular weight of 242.72 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-ethylpentan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-ethylpentan-2-one
PubChem CID103042772
Molecular FormulaC13H16ClFO
Molecular Weight242.72 g/mol
Exact Mass242.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-ethylpentan-2-one
SMILESCCC(CC)C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFO/c1-3-10(4-2)13(16)8-9-5-6-12(15)11(14)7-9/h5-7,10H,3-4,8H2,1-2H3
InChIKeyKPEBOGQAGWPNKJ-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one
CID 103042495
1-(4-chloro-3-fluorophenyl)-3-hydroxypentan-2-one
CID 107884157
1-(3-chloro-4-fluorophenyl)-3-ethyl-3-methoxypentan-2-one
CID 103039516
3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one
CID 103042497
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515
2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid
CID 64669963
3-ethyl-1-(4-methylphenyl)pentan-2-one
CID 61077540
1-(3-chloro-2-fluorophenyl)-3-ethylpentan-2-one
CID 82801918
1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one
CID 103039327
3-amino-1-(3,4-dichlorophenyl)pentan-2-one
CID 116583907
2-(3-chloro-4-fluorophenyl)-1-phenylethanone
CID 67471302
N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide
CID 110790499

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-ethylpentan-2-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-ethylpentan-2-one (CID 103042772) is 1-(3-chloro-4-fluorophenyl)-3-ethylpentan-2-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-ethylpentan-2-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-ethylpentan-2-one is CCC(CC)C(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-ethylpentan-2-one?
The InChIKey is KPEBOGQAGWPNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO/c1-3-10(4-2)13(16)8-9-5-6-12(15)11(14)7-9/h5-7,10H,3-4,8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-ethylpentan-2-one?
1-(3-chloro-4-fluorophenyl)-3-ethylpentan-2-one has a molecular weight of 242.72 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-ethylpentan-2-one is sourced from PubChem (CID 103042772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).