1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-one

C13H16ClFO2 — CID 102865728

IUPAC1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-one
SMILESCOC(C)CCC(=O)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H16ClFO2/c1-9(17-2)6-7-11(16)8-10-4-3-5-12(14)13(10)15/h3-5,9H,6-8H2,1-2H3
InChIKeyDRDPELSEMPEWBC-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.41
Rot. Bonds6

About 1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-one

1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-one (PubChem CID 102865728) has the molecular formula C13H16ClFO2 and a molecular weight of 258.72 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-one.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-one
PubChem CID102865728
Molecular FormulaC13H16ClFO2
Molecular Weight258.72 g/mol
Exact Mass258.08
IUPAC Name1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-one
SMILESCOC(C)CCC(=O)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H16ClFO2/c1-9(17-2)6-7-11(16)8-10-4-3-5-12(14)13(10)15/h3-5,9H,6-8H2,1-2H3
InChIKeyDRDPELSEMPEWBC-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-amine
CID 102866354
1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one
CID 114473716
5-chloro-1-(3-chloro-2-fluorophenyl)pentan-2-one
CID 102857222
5-amino-1-(3-chloro-2-fluorophenyl)-4-methylpentan-2-one
CID 102865240
4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one
CID 102865298
5-amino-1-(2,3-difluorophenyl)hexan-2-one
CID 116571825
1-(3-chloro-2-fluorophenyl)-3-ethylsulfanylpropan-2-one
CID 102857196
1-(3-chloro-2-fluorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one
CID 103007848
1-(3-chloro-2-fluorophenyl)-3-ethylpentan-2-one
CID 82801918
1-(3-chloro-2-fluorophenyl)-3-(4-chlorophenyl)propan-2-one
CID 82801940
2-(3-chloro-2-fluorophenyl)acetamide
CID 91291585
1-(3-chloro-2-fluorophenyl)-3-methylsulfonylbutan-2-one
CID 102865647

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-one?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-one (CID 102865728) is 1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-one.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-one?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-one is COC(C)CCC(=O)Cc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-one?
The InChIKey is DRDPELSEMPEWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2/c1-9(17-2)6-7-11(16)8-10-4-3-5-12(14)13(10)15/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-one?
1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-one has a molecular weight of 258.72 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-one is sourced from PubChem (CID 102865728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).