1-(2-chloro-5-fluorophenyl)-5-(methylamino)pentan-2-one

C12H15ClFNO — CID 102622072

IUPAC1-(2-chloro-5-fluorophenyl)-5-(methylamino)pentan-2-one
SMILESCNCCCC(=O)Cc1cc(F)ccc1Cl
InChIInChI=1S/C12H15ClFNO/c1-15-6-2-3-11(16)8-9-7-10(14)4-5-12(9)13/h4-5,7,15H,2-3,6,8H2,1H3
InChIKeySSGOYTWHWCUPMV-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.59
Rot. Bonds6

About 1-(2-chloro-5-fluorophenyl)-5-(methylamino)pentan-2-one

1-(2-chloro-5-fluorophenyl)-5-(methylamino)pentan-2-one (PubChem CID 102622072) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-5-(methylamino)pentan-2-one.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-5-(methylamino)pentan-2-one
PubChem CID102622072
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name1-(2-chloro-5-fluorophenyl)-5-(methylamino)pentan-2-one
SMILESCNCCCC(=O)Cc1cc(F)ccc1Cl
InChIInChI=1S/C12H15ClFNO/c1-15-6-2-3-11(16)8-9-7-10(14)4-5-12(9)13/h4-5,7,15H,2-3,6,8H2,1H3
InChIKeySSGOYTWHWCUPMV-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

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CID 41069
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1-Butanone, 1-(4-(3-chlorophenyl)-4-piperidinyl)-, hydrochloride
CID 41071
2-Pyrrolidinone, 5-((2-chloro-6-fluorophenyl)methyl)-3-methyl-
CID 3024933
1-Amino-3-(4-chloro-3-fluorophenyl)propan-2-one hydrochloride
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4-(2-Chlorobenzoyl)piperidine hydrochloride
CID 68756994
2-(2-chloro-6-fluorophenyl)-N-methylacetamide
CID 839127
2-(2,6-dichlorophenyl)-N-methylacetamide
CID 7535017
2-[4-(2-chloro-6-fluorophenyl)phenyl]-N-methylacetamide
CID 176431927
2-(2-chloro-6-fluorophenyl)-N-ethylacetamide
CID 839120

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-5-(methylamino)pentan-2-one?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-5-(methylamino)pentan-2-one (CID 102622072) is 1-(2-chloro-5-fluorophenyl)-5-(methylamino)pentan-2-one.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-5-(methylamino)pentan-2-one?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-5-(methylamino)pentan-2-one is CNCCCC(=O)Cc1cc(F)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-5-(methylamino)pentan-2-one?
The InChIKey is SSGOYTWHWCUPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-15-6-2-3-11(16)8-9-7-10(14)4-5-12(9)13/h4-5,7,15H,2-3,6,8H2,1H3.
What are the key properties of 1-(2-chloro-5-fluorophenyl)-5-(methylamino)pentan-2-one?
1-(2-chloro-5-fluorophenyl)-5-(methylamino)pentan-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)-5-(methylamino)pentan-2-one is sourced from PubChem (CID 102622072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).