4,4,5,5,6,6,6-heptafluorohexan-3-ylbenzene

C12H11F7 — CID 174807736

IUPAC4,4,5,5,6,6,6-heptafluorohexan-3-ylbenzene
SMILESCCC(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F7/c1-2-9(8-6-4-3-5-7-8)10(13,14)11(15,16)12(17,18)19/h3-7,9H,2H2,1H3
InChIKeyKCMIEAKDUQJLDC-UHFFFAOYSA-N
MW288.21 g/mol
LogP5.01
Rot. Bonds4

About 4,4,5,5,6,6,6-heptafluorohexan-3-ylbenzene

4,4,5,5,6,6,6-heptafluorohexan-3-ylbenzene (PubChem CID 174807736) has the molecular formula C12H11F7 and a molecular weight of 288.21 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluorohexan-3-ylbenzene.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluorohexan-3-ylbenzene
PubChem CID174807736
Molecular FormulaC12H11F7
Molecular Weight288.21 g/mol
Exact Mass288.07
IUPAC Name4,4,5,5,6,6,6-heptafluorohexan-3-ylbenzene
SMILESCCC(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F7/c1-2-9(8-6-4-3-5-7-8)10(13,14)11(15,16)12(17,18)19/h3-7,9H,2H2,1H3
InChIKeyKCMIEAKDUQJLDC-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.21
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 132503955
1,1,2-triphenylbutylphosphane
CID 19027387
ethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene
CID 170769843
(4-ethenyl-4-methyl-5-phenylheptan-3-yl)benzene
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(2,2-dimethyl-1-phenylpentan-3-yl)benzene
CID 90849457
[(1R)-2,2,3,3,4,4,4-heptafluoro-1-phenylbutyl]-methylphosphinic acid
CID 7104501
(1,1,1-trifluoro-4,4-dimethylhexan-3-yl)benzene
CID 155261627
(1S,2R)-1-(4-fluorophenyl)-1,2-diphenylbutan-1-ol
CID 139051380
1-(trifluoromethoxy)propylbenzene
CID 174717015
(6,6,6-trifluoro-2,2-dimethylhexan-3-yl)benzene
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(1,1,1-trifluoro-3-methoxypropan-2-yl)benzene
CID 176962079

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,6-heptafluorohexan-3-ylbenzene?
The IUPAC name of 4,4,5,5,6,6,6-heptafluorohexan-3-ylbenzene (CID 174807736) is 4,4,5,5,6,6,6-heptafluorohexan-3-ylbenzene.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluorohexan-3-ylbenzene?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluorohexan-3-ylbenzene is CCC(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluorohexan-3-ylbenzene?
The InChIKey is KCMIEAKDUQJLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F7/c1-2-9(8-6-4-3-5-7-8)10(13,14)11(15,16)12(17,18)19/h3-7,9H,2H2,1H3.
What are the key properties of 4,4,5,5,6,6,6-heptafluorohexan-3-ylbenzene?
4,4,5,5,6,6,6-heptafluorohexan-3-ylbenzene has a molecular weight of 288.21 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,6-heptafluorohexan-3-ylbenzene is sourced from PubChem (CID 174807736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).