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

C12H15ClFNO — CID 103042629

IUPAC5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpentan-2-one
SMILESCC(CN)CC(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO/c1-8(7-15)4-10(16)5-9-2-3-12(14)11(13)6-9/h2-3,6,8H,4-5,7,15H2,1H3
InChIKeyPLGWBMKEWDXIJU-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.58
Rot. Bonds5

About 5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpentan-2-one

5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpentan-2-one (PubChem CID 103042629) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpentan-2-one.

Molecular Properties

Compound Name5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpentan-2-one
PubChem CID103042629
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpentan-2-one
SMILESCC(CN)CC(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO/c1-8(7-15)4-10(16)5-9-2-3-12(14)11(13)6-9/h2-3,6,8H,4-5,7,15H2,1H3
InChIKeyPLGWBMKEWDXIJU-UHFFFAOYSA-N
XLogP2.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpentan-2-one?
The IUPAC name of 5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpentan-2-one (CID 103042629) is 5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpentan-2-one.
What is the SMILES notation for 5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpentan-2-one?
The canonical SMILES for 5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpentan-2-one is CC(CN)CC(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpentan-2-one?
The InChIKey is PLGWBMKEWDXIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-8(7-15)4-10(16)5-9-2-3-12(14)11(13)6-9/h2-3,6,8H,4-5,7,15H2,1H3.
What are the key properties of 5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpentan-2-one?
5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpentan-2-one has a molecular weight of 243.71 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpentan-2-one is sourced from PubChem (CID 103042629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).