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

C11H9F7 — CID 14092719

IUPAC1-butyl-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
SMILESCCCCc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C11H9F7/c1-2-3-4-5-7(12)9(14)6(11(16,17)18)10(15)8(5)13/h2-4H2,1H3
InChIKeyIEKKSYZPDFPDSA-UHFFFAOYSA-N
MW274.18 g/mol
LogP4.60
Rot. Bonds3

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

1-butyl-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene (PubChem CID 14092719) has the molecular formula C11H9F7 and a molecular weight of 274.18 g/mol. Its IUPAC name is 1-butyl-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-butyl-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
PubChem CID14092719
Molecular FormulaC11H9F7
Molecular Weight274.18 g/mol
Exact Mass274.06
IUPAC Name1-butyl-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
SMILESCCCCc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C11H9F7/c1-2-3-4-5-7(12)9(14)6(11(16,17)18)10(15)8(5)13/h2-4H2,1H3
InChIKeyIEKKSYZPDFPDSA-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-butyl-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene (CID 14092719) is 1-butyl-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-butyl-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-butyl-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene is CCCCc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 1-butyl-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene?
The InChIKey is IEKKSYZPDFPDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F7/c1-2-3-4-5-7(12)9(14)6(11(16,17)18)10(15)8(5)13/h2-4H2,1H3.
What are the key properties of 1-butyl-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene?
1-butyl-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene has a molecular weight of 274.18 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 14092719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).