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

C7F8 — CID 9906

IUPAC1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene
SMILESFc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C7F8/c8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10
InChIKeyUSPWUOFNOTUBAD-UHFFFAOYSA-N
MW236.06 g/mol
LogP3.40
Rot. Bonds

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

1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene (PubChem CID 9906) has the molecular formula C7F8 and a molecular weight of 236.06 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene
PubChem CID9906
Molecular FormulaC7F8
Molecular Weight236.06 g/mol
Exact Mass235.99
IUPAC Name1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene
SMILESFc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C7F8/c8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10
InChIKeyUSPWUOFNOTUBAD-UHFFFAOYSA-N
XLogP3.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.06
LogP ≤ 53.40
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 1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene (CID 9906) is 1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene is Fc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene?
The InChIKey is USPWUOFNOTUBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7F8/c8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene?
1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene has a molecular weight of 236.06 g/mol, XLogP of 3.40, 0 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-(trifluoromethyl)benzene is sourced from PubChem (CID 9906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).