1,2,4,5-tetrafluoro-3-(4-hexylphenyl)benzene

C18H18F4 — CID 15001657

IUPAC1,2,4,5-tetrafluoro-3-(4-hexylphenyl)benzene
SMILESCCCCCCc1ccc(-c2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C18H18F4/c1-2-3-4-5-6-12-7-9-13(10-8-12)16-17(21)14(19)11-15(20)18(16)22/h7-11H,2-6H2,1H3
InChIKeyWKRUKUIAQZDCNH-UHFFFAOYSA-N
MW310.33 g/mol
LogP6.03
Rot. Bonds6

About 1,2,4,5-tetrafluoro-3-(4-hexylphenyl)benzene

1,2,4,5-tetrafluoro-3-(4-hexylphenyl)benzene (PubChem CID 15001657) has the molecular formula C18H18F4 and a molecular weight of 310.33 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-(4-hexylphenyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-(4-hexylphenyl)benzene
PubChem CID15001657
Molecular FormulaC18H18F4
Molecular Weight310.33 g/mol
Exact Mass310.13
IUPAC Name1,2,4,5-tetrafluoro-3-(4-hexylphenyl)benzene
SMILESCCCCCCc1ccc(-c2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C18H18F4/c1-2-3-4-5-6-12-7-9-13(10-8-12)16-17(21)14(19)11-15(20)18(16)22/h7-11H,2-6H2,1H3
InChIKeyWKRUKUIAQZDCNH-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.33
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-(4-hexylphenyl)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-(4-hexylphenyl)benzene (CID 15001657) is 1,2,4,5-tetrafluoro-3-(4-hexylphenyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-(4-hexylphenyl)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-(4-hexylphenyl)benzene is CCCCCCc1ccc(-c2c(F)c(F)cc(F)c2F)cc1.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-(4-hexylphenyl)benzene?
The InChIKey is WKRUKUIAQZDCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4/c1-2-3-4-5-6-12-7-9-13(10-8-12)16-17(21)14(19)11-15(20)18(16)22/h7-11H,2-6H2,1H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-(4-hexylphenyl)benzene?
1,2,4,5-tetrafluoro-3-(4-hexylphenyl)benzene has a molecular weight of 310.33 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-(4-hexylphenyl)benzene is sourced from PubChem (CID 15001657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).