1,2,3,4,5-pentafluoro-6-(3-methylbut-2-enyl)benzene

C11H9F5 — CID 11253334

IUPAC1,2,3,4,5-pentafluoro-6-(3-methylbut-2-enyl)benzene
SMILESCC(C)=CCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H9F5/c1-5(2)3-4-6-7(12)9(14)11(16)10(15)8(6)13/h3H,4H2,1-2H3
InChIKeyCZSZWVQRUPRQLI-UHFFFAOYSA-N
MW236.18 g/mol
LogP3.89
Rot. Bonds2

About 1,2,3,4,5-pentafluoro-6-(3-methylbut-2-enyl)benzene

1,2,3,4,5-pentafluoro-6-(3-methylbut-2-enyl)benzene (PubChem CID 11253334) has the molecular formula C11H9F5 and a molecular weight of 236.18 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(3-methylbut-2-enyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(3-methylbut-2-enyl)benzene
PubChem CID11253334
Molecular FormulaC11H9F5
Molecular Weight236.18 g/mol
Exact Mass236.06
IUPAC Name1,2,3,4,5-pentafluoro-6-(3-methylbut-2-enyl)benzene
SMILESCC(C)=CCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H9F5/c1-5(2)3-4-6-7(12)9(14)11(16)10(15)8(6)13/h3H,4H2,1-2H3
InChIKeyCZSZWVQRUPRQLI-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 53.89
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-(3-methylbut-2-enyl)benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(3-methylbut-2-enyl)benzene (CID 11253334) is 1,2,3,4,5-pentafluoro-6-(3-methylbut-2-enyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(3-methylbut-2-enyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(3-methylbut-2-enyl)benzene is CC(C)=CCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(3-methylbut-2-enyl)benzene?
The InChIKey is CZSZWVQRUPRQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5/c1-5(2)3-4-6-7(12)9(14)11(16)10(15)8(6)13/h3H,4H2,1-2H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(3-methylbut-2-enyl)benzene?
1,2,3,4,5-pentafluoro-6-(3-methylbut-2-enyl)benzene has a molecular weight of 236.18 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-(3-methylbut-2-enyl)benzene is sourced from PubChem (CID 11253334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).