4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene

C15H11F13O — CID 86232636

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOc1ccccc1
InChIInChI=1S/C15H11F13O/c16-10(17,7-4-8-29-9-5-2-1-3-6-9)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-3,5-6H,4,7-8H2
InChIKeyXGRQKZQQHZMPCR-UHFFFAOYSA-N
MW454.23 g/mol
LogP6.58
Rot. Bonds9

About 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene (PubChem CID 86232636) has the molecular formula C15H11F13O and a molecular weight of 454.23 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene
PubChem CID86232636
Molecular FormulaC15H11F13O
Molecular Weight454.23 g/mol
Exact Mass454.06
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOc1ccccc1
InChIInChI=1S/C15H11F13O/c16-10(17,7-4-8-29-9-5-2-1-3-6-9)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-3,5-6H,4,7-8H2
InChIKeyXGRQKZQQHZMPCR-UHFFFAOYSA-N
XLogP6.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.23
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfanylbenzene
CID 54588099
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene
CID 54588144
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-4-pentoxybenzene
CID 101359818
2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde
CID 11786820
2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium
CID 102181116
1-(3-bromo-3-phenylpropyl)-3,5-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzene
CID 102086907
1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-[4-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]phenyl]phenyl]methanimine
CID 102041852
1-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzene
CID 98455863
6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecylbenzene
CID 162538587
[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecoxy)-2-hydroxyphenyl]-phenylmethanone
CID 15790438
3,5-bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]-1,2-oxazole
CID 122376198
2-[bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]oxybenzonitrile
CID 102527488

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene (CID 86232636) is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOc1ccccc1.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene?
The InChIKey is XGRQKZQQHZMPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F13O/c16-10(17,7-4-8-29-9-5-2-1-3-6-9)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-3,5-6H,4,7-8H2.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene?
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene has a molecular weight of 454.23 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene is sourced from PubChem (CID 86232636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).