3-(5,5-difluoropentyl)benzene-1,2-diolate

C11H12F2O2-2 — CID 154435340

IUPAC3-(5,5-difluoropentyl)benzene-1,2-diolate
SMILES[O-]c1cccc(CCCCC(F)F)c1[O-]
InChIInChI=1S/C11H14F2O2/c12-10(13)7-2-1-4-8-5-3-6-9(14)11(8)15/h3,5-6,10,14-15H,1-2,4,7H2/p-2
InChIKeyUUHUOOTWERVBLH-UHFFFAOYSA-L
MW214.21 g/mol
LogP1.81
Rot. Bonds5

About 3-(5,5-difluoropentyl)benzene-1,2-diolate

3-(5,5-difluoropentyl)benzene-1,2-diolate (PubChem CID 154435340) has the molecular formula C11H12F2O2-2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 3-(5,5-difluoropentyl)benzene-1,2-diolate.

Molecular Properties

Compound Name3-(5,5-difluoropentyl)benzene-1,2-diolate
PubChem CID154435340
Molecular FormulaC11H12F2O2-2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name3-(5,5-difluoropentyl)benzene-1,2-diolate
SMILES[O-]c1cccc(CCCCC(F)F)c1[O-]
InChIInChI=1S/C11H14F2O2/c12-10(13)7-2-1-4-8-5-3-6-9(14)11(8)15/h3,5-6,10,14-15H,1-2,4,7H2/p-2
InChIKeyUUHUOOTWERVBLH-UHFFFAOYSA-L
XLogP1.81
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 51.81
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

3-(10,10-difluorodecyl)benzene-1,2-diol
CID 154435751
2-(6,6-difluorohexyl)aniline
CID 70016284
[3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498855
calcium 2-nonyl-6-[(3-nonyl-2-oxidophenyl)methyl]phenolate
CID 101275854
calcium 2-[(2-oxido-3-tridecylphenyl)methyl]-6-tridecylphenolate
CID 101275881
lithium 2-octylphenolate
CID 23700762
cadmium(2+);bis(2-undecylphenolate)
CID 101292618
cadmium(2+);bis(2-heptylphenolate)
CID 101292517
barium(2+);bis(2-decylphenolate)
CID 101292606
zinc bis(2-carboxy-6-(8-methylnonyl)phenolate)
CID 67892573
calcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate
CID 101275870
calcium 3-hexyl-2-[(2-hexyl-6-oxidophenyl)methyl]phenolate
CID 101275831

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-difluoropentyl)benzene-1,2-diolate?
The IUPAC name of 3-(5,5-difluoropentyl)benzene-1,2-diolate (CID 154435340) is 3-(5,5-difluoropentyl)benzene-1,2-diolate.
What is the SMILES notation for 3-(5,5-difluoropentyl)benzene-1,2-diolate?
The canonical SMILES for 3-(5,5-difluoropentyl)benzene-1,2-diolate is [O-]c1cccc(CCCCC(F)F)c1[O-].
What is the InChIKey of 3-(5,5-difluoropentyl)benzene-1,2-diolate?
The InChIKey is UUHUOOTWERVBLH-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H14F2O2/c12-10(13)7-2-1-4-8-5-3-6-9(14)11(8)15/h3,5-6,10,14-15H,1-2,4,7H2/p-2.
What are the key properties of 3-(5,5-difluoropentyl)benzene-1,2-diolate?
3-(5,5-difluoropentyl)benzene-1,2-diolate has a molecular weight of 214.21 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-difluoropentyl)benzene-1,2-diolate is sourced from PubChem (CID 154435340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).