1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-ylbenzene

C14H17F5O — CID 156763915

IUPAC1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-ylbenzene
SMILESCOC(CC(F)(F)C(F)(F)F)c1cccc(C(C)C)c1
InChIInChI=1S/C14H17F5O/c1-9(2)10-5-4-6-11(7-10)12(20-3)8-13(15,16)14(17,18)19/h4-7,9,12H,8H2,1-3H3
InChIKeyXJDZUEFJIKUNAE-UHFFFAOYSA-N
MW296.28 g/mol
LogP5.09
Rot. Bonds5

About 1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-ylbenzene

1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-ylbenzene (PubChem CID 156763915) has the molecular formula C14H17F5O and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-ylbenzene
PubChem CID156763915
Molecular FormulaC14H17F5O
Molecular Weight296.28 g/mol
Exact Mass296.12
IUPAC Name1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-ylbenzene
SMILESCOC(CC(F)(F)C(F)(F)F)c1cccc(C(C)C)c1
InChIInChI=1S/C14H17F5O/c1-9(2)10-5-4-6-11(7-10)12(20-3)8-13(15,16)14(17,18)19/h4-7,9,12H,8H2,1-3H3
InChIKeyXJDZUEFJIKUNAE-UHFFFAOYSA-N
XLogP5.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.28
LogP ≤ 55.09
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-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene
CID 156765103
1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-yloxybenzene
CID 156763112
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-(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
3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile
CID 156764150
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-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156764119
1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156764273
1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene
CID 156764295
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-butoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene
CID 156765514

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-ylbenzene?
The IUPAC name of 1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-ylbenzene (CID 156763915) is 1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-ylbenzene.
What is the SMILES notation for 1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-ylbenzene?
The canonical SMILES for 1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-ylbenzene is COC(CC(F)(F)C(F)(F)F)c1cccc(C(C)C)c1.
What is the InChIKey of 1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-ylbenzene?
The InChIKey is XJDZUEFJIKUNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5O/c1-9(2)10-5-4-6-11(7-10)12(20-3)8-13(15,16)14(17,18)19/h4-7,9,12H,8H2,1-3H3.
What are the key properties of 1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-ylbenzene?
1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-ylbenzene has a molecular weight of 296.28 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-ylbenzene is sourced from PubChem (CID 156763915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).