1-(2-chloro-6-fluorophenyl)-3-methoxypentan-2-one

C12H14ClFO2 — CID 116707234

IUPAC1-(2-chloro-6-fluorophenyl)-3-methoxypentan-2-one
SMILESCCC(OC)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H14ClFO2/c1-3-12(16-2)11(15)7-8-9(13)5-4-6-10(8)14/h4-6,12H,3,7H2,1-2H3
InChIKeyNNGVZZDNWVFHMV-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.02
Rot. Bonds5

About 1-(2-chloro-6-fluorophenyl)-3-methoxypentan-2-one

1-(2-chloro-6-fluorophenyl)-3-methoxypentan-2-one (PubChem CID 116707234) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-3-methoxypentan-2-one.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-3-methoxypentan-2-one
PubChem CID116707234
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Name1-(2-chloro-6-fluorophenyl)-3-methoxypentan-2-one
SMILESCCC(OC)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H14ClFO2/c1-3-12(16-2)11(15)7-8-9(13)5-4-6-10(8)14/h4-6,12H,3,7H2,1-2H3
InChIKeyNNGVZZDNWVFHMV-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

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Related Compounds

1-(2,3-dichlorophenyl)-3-methoxypentan-2-one
CID 107308022
ethyl 4-(2-chloro-6-fluorophenyl)-2-ethyl-3-oxobutanoate
CID 63022493
1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one
CID 103451311
3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methoxypropanoic acid
CID 114144294
1-(2-chloro-6-fluorophenyl)-4-ethylhexan-2-one
CID 82920197
dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate
CID 94283457
(2R)-2-[(2-chloro-6-fluorophenyl)methyl]butanoic acid
CID 42327538
5-amino-1-(2-chloro-6-fluorophenyl)-4-methylpentan-2-one
CID 116596491
1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one
CID 63023516
(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 97161034
2-(2-chloro-6-fluorophenyl)-N-(1-methoxypropan-2-yl)acetamide
CID 3437888
(Z)-3-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enoic acid
CID 82089059

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-3-methoxypentan-2-one?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-3-methoxypentan-2-one (CID 116707234) is 1-(2-chloro-6-fluorophenyl)-3-methoxypentan-2-one.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-3-methoxypentan-2-one?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-3-methoxypentan-2-one is CCC(OC)C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-3-methoxypentan-2-one?
The InChIKey is NNGVZZDNWVFHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-3-12(16-2)11(15)7-8-9(13)5-4-6-10(8)14/h4-6,12H,3,7H2,1-2H3.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-3-methoxypentan-2-one?
1-(2-chloro-6-fluorophenyl)-3-methoxypentan-2-one has a molecular weight of 244.69 g/mol, XLogP of 3.02, 5 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)-3-methoxypentan-2-one is sourced from PubChem (CID 116707234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).