1-(2,6-difluorophenyl)-1-propoxypentan-2-one

C14H18F2O2 — CID 83226006

IUPAC1-(2,6-difluorophenyl)-1-propoxypentan-2-one
SMILESCCCOC(C(=O)CCC)c1c(F)cccc1F
InChIInChI=1S/C14H18F2O2/c1-3-6-12(17)14(18-9-4-2)13-10(15)7-5-8-11(13)16/h5,7-8,14H,3-4,6,9H2,1-2H3
InChIKeyHHCDJNSIFBFCDW-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.80
Rot. Bonds7

About 1-(2,6-difluorophenyl)-1-propoxypentan-2-one

1-(2,6-difluorophenyl)-1-propoxypentan-2-one (PubChem CID 83226006) has the molecular formula C14H18F2O2 and a molecular weight of 256.29 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-1-propoxypentan-2-one.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-1-propoxypentan-2-one
PubChem CID83226006
Molecular FormulaC14H18F2O2
Molecular Weight256.29 g/mol
Exact Mass256.13
IUPAC Name1-(2,6-difluorophenyl)-1-propoxypentan-2-one
SMILESCCCOC(C(=O)CCC)c1c(F)cccc1F
InChIInChI=1S/C14H18F2O2/c1-3-6-12(17)14(18-9-4-2)13-10(15)7-5-8-11(13)16/h5,7-8,14H,3-4,6,9H2,1-2H3
InChIKeyHHCDJNSIFBFCDW-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-difluorophenyl)hexan-3-one
CID 83046956
1-(4-chlorophenyl)-1-propoxypentan-2-one
CID 83225276
1-(3-fluoro-4-methoxyphenyl)-1-propoxypentan-2-one
CID 83225657
1-(2,6-dimethylphenyl)-1-propoxybutan-2-one
CID 83225378
1-(3,4-difluorophenyl)-1-ethoxypentan-2-one
CID 83226108
1-(2-fluorophenyl)butan-1-one;2-propoxybutane
CID 156796432
2-(3-fluorophenyl)-2-propoxyacetic acid
CID 83224812
ethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62398794
1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one
CID 83225505
1-(2,3-dimethoxyphenyl)-1-propoxybutan-2-one
CID 83224989
3-(2-fluorophenyl)-2-propoxypropanoic acid
CID 133245291
ethyl 3-[2-(difluoromethoxy)-6-fluorophenyl]-2,3-dihydroxypropanoate
CID 171866686

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-1-propoxypentan-2-one?
The IUPAC name of 1-(2,6-difluorophenyl)-1-propoxypentan-2-one (CID 83226006) is 1-(2,6-difluorophenyl)-1-propoxypentan-2-one.
What is the SMILES notation for 1-(2,6-difluorophenyl)-1-propoxypentan-2-one?
The canonical SMILES for 1-(2,6-difluorophenyl)-1-propoxypentan-2-one is CCCOC(C(=O)CCC)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-1-propoxypentan-2-one?
The InChIKey is HHCDJNSIFBFCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O2/c1-3-6-12(17)14(18-9-4-2)13-10(15)7-5-8-11(13)16/h5,7-8,14H,3-4,6,9H2,1-2H3.
What are the key properties of 1-(2,6-difluorophenyl)-1-propoxypentan-2-one?
1-(2,6-difluorophenyl)-1-propoxypentan-2-one has a molecular weight of 256.29 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-1-propoxypentan-2-one is sourced from PubChem (CID 83226006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).