1-(3,3-difluoro-2,4,4-trimethylhexan-2-yl)-2,3,4,5,6-pentafluorobenzene

C15H17F7 — CID 89047086

IUPAC1-(3,3-difluoro-2,4,4-trimethylhexan-2-yl)-2,3,4,5,6-pentafluorobenzene
SMILESCCC(C)(C)C(F)(F)C(C)(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H17F7/c1-6-13(2,3)15(21,22)14(4,5)7-8(16)10(18)12(20)11(19)9(7)17/h6H2,1-5H3
InChIKeyJUBOPWLDXLGZCP-UHFFFAOYSA-N
MW330.29 g/mol
LogP5.73
Rot. Bonds4

About 1-(3,3-difluoro-2,4,4-trimethylhexan-2-yl)-2,3,4,5,6-pentafluorobenzene

1-(3,3-difluoro-2,4,4-trimethylhexan-2-yl)-2,3,4,5,6-pentafluorobenzene (PubChem CID 89047086) has the molecular formula C15H17F7 and a molecular weight of 330.29 g/mol. Its IUPAC name is 1-(3,3-difluoro-2,4,4-trimethylhexan-2-yl)-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-(3,3-difluoro-2,4,4-trimethylhexan-2-yl)-2,3,4,5,6-pentafluorobenzene
PubChem CID89047086
Molecular FormulaC15H17F7
Molecular Weight330.29 g/mol
Exact Mass330.12
IUPAC Name1-(3,3-difluoro-2,4,4-trimethylhexan-2-yl)-2,3,4,5,6-pentafluorobenzene
SMILESCCC(C)(C)C(F)(F)C(C)(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H17F7/c1-6-13(2,3)15(21,22)14(4,5)7-8(16)10(18)12(20)11(19)9(7)17/h6H2,1-5H3
InChIKeyJUBOPWLDXLGZCP-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.29
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoro-2,4,4-trimethylhexan-2-yl)-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-(3,3-difluoro-2,4,4-trimethylhexan-2-yl)-2,3,4,5,6-pentafluorobenzene (CID 89047086) is 1-(3,3-difluoro-2,4,4-trimethylhexan-2-yl)-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-(3,3-difluoro-2,4,4-trimethylhexan-2-yl)-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-(3,3-difluoro-2,4,4-trimethylhexan-2-yl)-2,3,4,5,6-pentafluorobenzene is CCC(C)(C)C(F)(F)C(C)(C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(3,3-difluoro-2,4,4-trimethylhexan-2-yl)-2,3,4,5,6-pentafluorobenzene?
The InChIKey is JUBOPWLDXLGZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F7/c1-6-13(2,3)15(21,22)14(4,5)7-8(16)10(18)12(20)11(19)9(7)17/h6H2,1-5H3.
What are the key properties of 1-(3,3-difluoro-2,4,4-trimethylhexan-2-yl)-2,3,4,5,6-pentafluorobenzene?
1-(3,3-difluoro-2,4,4-trimethylhexan-2-yl)-2,3,4,5,6-pentafluorobenzene has a molecular weight of 330.29 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoro-2,4,4-trimethylhexan-2-yl)-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 89047086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).