1,2,3,4,5-pentafluoro-6-(3-methylpentan-3-yloxy)benzene

C12H13F5O — CID 126481065

IUPAC1,2,3,4,5-pentafluoro-6-(3-methylpentan-3-yloxy)benzene
SMILESCCC(C)(CC)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H13F5O/c1-4-12(3,5-2)18-11-9(16)7(14)6(13)8(15)10(11)17/h4-5H2,1-3H3
InChIKeyVPXIBTXVJLPUTK-UHFFFAOYSA-N
MW268.22 g/mol
LogP4.34
Rot. Bonds4

About 1,2,3,4,5-pentafluoro-6-(3-methylpentan-3-yloxy)benzene

1,2,3,4,5-pentafluoro-6-(3-methylpentan-3-yloxy)benzene (PubChem CID 126481065) has the molecular formula C12H13F5O and a molecular weight of 268.22 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(3-methylpentan-3-yloxy)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(3-methylpentan-3-yloxy)benzene
PubChem CID126481065
Molecular FormulaC12H13F5O
Molecular Weight268.22 g/mol
Exact Mass268.09
IUPAC Name1,2,3,4,5-pentafluoro-6-(3-methylpentan-3-yloxy)benzene
SMILESCCC(C)(CC)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H13F5O/c1-4-12(3,5-2)18-11-9(16)7(14)6(13)8(15)10(11)17/h4-5H2,1-3H3
InChIKeyVPXIBTXVJLPUTK-UHFFFAOYSA-N
XLogP4.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,2,3,4,5-pentafluoro-6-(3-methylpentan-3-yloxy)benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(3-methylpentan-3-yloxy)benzene (CID 126481065) is 1,2,3,4,5-pentafluoro-6-(3-methylpentan-3-yloxy)benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(3-methylpentan-3-yloxy)benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(3-methylpentan-3-yloxy)benzene is CCC(C)(CC)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(3-methylpentan-3-yloxy)benzene?
The InChIKey is VPXIBTXVJLPUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5O/c1-4-12(3,5-2)18-11-9(16)7(14)6(13)8(15)10(11)17/h4-5H2,1-3H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(3-methylpentan-3-yloxy)benzene?
1,2,3,4,5-pentafluoro-6-(3-methylpentan-3-yloxy)benzene has a molecular weight of 268.22 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-(3-methylpentan-3-yloxy)benzene is sourced from PubChem (CID 126481065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).