1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one

C12H14ClFO2 — CID 63023516

IUPAC1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one
SMILESCOCCCC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H14ClFO2/c1-16-7-3-4-9(15)8-10-11(13)5-2-6-12(10)14/h2,5-6H,3-4,7-8H2,1H3
InChIKeyAILITPJNEAETDG-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.02
Rot. Bonds6

About 1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one

1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one (PubChem CID 63023516) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one
PubChem CID63023516
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Name1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one
SMILESCOCCCC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H14ClFO2/c1-16-7-3-4-9(15)8-10-11(13)5-2-6-12(10)14/h2,5-6H,3-4,7-8H2,1H3
InChIKeyAILITPJNEAETDG-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-(2-chloro-6-fluorophenyl)pentan-2-one
CID 66044445
1-(2,6-dichlorophenyl)-4-methoxybutan-2-one
CID 62620067
7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one
CID 116549930
1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one
CID 63192120
1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one
CID 115345698
1-(2-chloro-6-fluorophenyl)-4-methoxybutan-1-one
CID 115815531
1-(2-chloro-6-fluorophenyl)-5-methylhex-5-en-2-one
CID 114473539
1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one
CID 107883978
1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 116556368
1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9329015
1-(4-chlorophenyl)-5-methoxypentan-2-one
CID 62621697
1-(2-chloro-6-fluorophenyl)-4-ethylhexan-2-one
CID 82920197

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one (CID 63023516) is 1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one is COCCCC(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one?
The InChIKey is AILITPJNEAETDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-16-7-3-4-9(15)8-10-11(13)5-2-6-12(10)14/h2,5-6H,3-4,7-8H2,1H3.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one?
1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one has a molecular weight of 244.69 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one is sourced from PubChem (CID 63023516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).