1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene

C17H19F9O — CID 156764295

IUPAC1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene
SMILESCCCCc1cccc(C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC)c1
InChIInChI=1S/C17H19F9O/c1-3-4-6-11-7-5-8-12(9-11)13(27-2)10-14(18,19)15(20,21)16(22,23)17(24,25)26/h5,7-9,13H,3-4,6,10H2,1-2H3
InChIKeyFJMFKRGFDSQTCO-UHFFFAOYSA-N
MW410.32 g/mol
LogP6.57
Rot. Bonds9

About 1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene

1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene (PubChem CID 156764295) has the molecular formula C17H19F9O and a molecular weight of 410.32 g/mol. Its IUPAC name is 1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene.

Molecular Properties

Compound Name1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene
PubChem CID156764295
Molecular FormulaC17H19F9O
Molecular Weight410.32 g/mol
Exact Mass410.13
IUPAC Name1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene
SMILESCCCCc1cccc(C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC)c1
InChIInChI=1S/C17H19F9O/c1-3-4-6-11-7-5-8-12(9-11)13(27-2)10-14(18,19)15(20,21)16(22,23)17(24,25)26/h5,7-9,13H,3-4,6,10H2,1-2H3
InChIKeyFJMFKRGFDSQTCO-UHFFFAOYSA-N
XLogP6.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.32
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)benzene
CID 156764462
1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
CID 156764602
1-ethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)benzene
CID 156765829
1-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene
CID 156764892
1-butoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene
CID 156765514
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-(2-methylpropyl)benzene
CID 156763645
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene
CID 156764147
1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156764273
1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156764119
[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)phenyl] acetate
CID 156765080
3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile
CID 156764150
1-butoxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)benzene
CID 156763900

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene?
The IUPAC name of 1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene (CID 156764295) is 1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene.
What is the SMILES notation for 1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene?
The canonical SMILES for 1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene is CCCCc1cccc(C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC)c1.
What is the InChIKey of 1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene?
The InChIKey is FJMFKRGFDSQTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F9O/c1-3-4-6-11-7-5-8-12(9-11)13(27-2)10-14(18,19)15(20,21)16(22,23)17(24,25)26/h5,7-9,13H,3-4,6,10H2,1-2H3.
What are the key properties of 1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene?
1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene has a molecular weight of 410.32 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene is sourced from PubChem (CID 156764295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).