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

C13H16ClFO2 — CID 103048145

IUPAC1-(5-chloro-2-fluorophenyl)-3-methoxy-4-methylpentan-2-one
SMILESCOC(C(=O)Cc1cc(Cl)ccc1F)C(C)C
InChIInChI=1S/C13H16ClFO2/c1-8(2)13(17-3)12(16)7-9-6-10(14)4-5-11(9)15/h4-6,8,13H,7H2,1-3H3
InChIKeyAOZAEUBGWCHAFS-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.26
Rot. Bonds5

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

1-(5-chloro-2-fluorophenyl)-3-methoxy-4-methylpentan-2-one (PubChem CID 103048145) has the molecular formula C13H16ClFO2 and a molecular weight of 258.72 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-3-methoxy-4-methylpentan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-3-methoxy-4-methylpentan-2-one
PubChem CID103048145
Molecular FormulaC13H16ClFO2
Molecular Weight258.72 g/mol
Exact Mass258.08
IUPAC Name1-(5-chloro-2-fluorophenyl)-3-methoxy-4-methylpentan-2-one
SMILESCOC(C(=O)Cc1cc(Cl)ccc1F)C(C)C
InChIInChI=1S/C13H16ClFO2/c1-8(2)13(17-3)12(16)7-9-6-10(14)4-5-11(9)15/h4-6,8,13H,7H2,1-3H3
InChIKeyAOZAEUBGWCHAFS-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-fluorophenyl)-3-methoxybutan-2-one
CID 103048080
1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one
CID 116708373
3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one
CID 79493020
3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one
CID 79492729
1-(5-chloro-2-fluorophenyl)-3-ethylheptan-2-one
CID 103052605
1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one
CID 114968584
3-(azetidin-3-yl)-1-(5-chloro-2-fluorophenyl)butan-2-one
CID 103052482
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 122066492
3-(3-chlorophenoxy)-1-(2-fluorophenyl)butan-2-one
CID 105079215
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate
CID 114841893
4-(5-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 103049449

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-3-methoxy-4-methylpentan-2-one?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-3-methoxy-4-methylpentan-2-one (CID 103048145) is 1-(5-chloro-2-fluorophenyl)-3-methoxy-4-methylpentan-2-one.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-3-methoxy-4-methylpentan-2-one?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-3-methoxy-4-methylpentan-2-one is COC(C(=O)Cc1cc(Cl)ccc1F)C(C)C.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-3-methoxy-4-methylpentan-2-one?
The InChIKey is AOZAEUBGWCHAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2/c1-8(2)13(17-3)12(16)7-9-6-10(14)4-5-11(9)15/h4-6,8,13H,7H2,1-3H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-3-methoxy-4-methylpentan-2-one?
1-(5-chloro-2-fluorophenyl)-3-methoxy-4-methylpentan-2-one has a molecular weight of 258.72 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-3-methoxy-4-methylpentan-2-one is sourced from PubChem (CID 103048145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).