1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one

C12H15ClFNO — CID 102622099

IUPAC1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one
SMILESCCNCCC(=O)Cc1cc(F)ccc1Cl
InChIInChI=1S/C12H15ClFNO/c1-2-15-6-5-11(16)8-9-7-10(14)3-4-12(9)13/h3-4,7,15H,2,5-6,8H2,1H3
InChIKeyBJJVAINXQFGCRJ-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.59
Rot. Bonds6

About 1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one

1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one (PubChem CID 102622099) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one
PubChem CID102622099
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one
SMILESCCNCCC(=O)Cc1cc(F)ccc1Cl
InChIInChI=1S/C12H15ClFNO/c1-2-15-6-5-11(16)8-9-7-10(14)3-4-12(9)13/h3-4,7,15H,2,5-6,8H2,1H3
InChIKeyBJJVAINXQFGCRJ-UHFFFAOYSA-N
XLogP2.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(ethylamino)-1-(5-fluoro-2-methylphenyl)butan-2-one
CID 105376564
1-(2-chloro-5-fluorophenyl)-3-(ethylamino)propan-1-one
CID 105396438
1-(2-chloro-5-fluorophenyl)-5-hydroxypentan-2-one
CID 106677671
1-(2-chloro-5-fluorophenyl)-4-(4-methylphenyl)butan-2-one
CID 102622334
1-(2-chloro-5-fluorophenyl)-3-propoxypropan-2-one
CID 102617636
1-(4-chlorophenyl)-4-(ethylamino)butan-2-one
CID 116565670
1-(3-chlorophenyl)-4-(ethylamino)butan-2-one
CID 116565791
1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446364
3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 102616813
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-2-fluorophenyl)propan-2-one
CID 102617799
4-[(2-chloro-5-fluorophenyl)methylamino]butanamide
CID 102615506
3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one
CID 96600920

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one (CID 102622099) is 1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one is CCNCCC(=O)Cc1cc(F)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one?
The InChIKey is BJJVAINXQFGCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-2-15-6-5-11(16)8-9-7-10(14)3-4-12(9)13/h3-4,7,15H,2,5-6,8H2,1H3.
What are the key properties of 1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one?
1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one has a molecular weight of 243.71 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one is sourced from PubChem (CID 102622099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).