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

C18H17F5 — CID 15001649

IUPAC1,2,3,4,5-pentafluoro-6-(4-hexylphenyl)benzene
SMILESCCCCCCc1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C18H17F5/c1-2-3-4-5-6-11-7-9-12(10-8-11)13-14(19)16(21)18(23)17(22)15(13)20/h7-10H,2-6H2,1H3
InChIKeyCLMWZGRNXMGYFG-UHFFFAOYSA-N
MW328.32 g/mol
LogP6.17
Rot. Bonds6

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

1,2,3,4,5-pentafluoro-6-(4-hexylphenyl)benzene (PubChem CID 15001649) has the molecular formula C18H17F5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(4-hexylphenyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(4-hexylphenyl)benzene
PubChem CID15001649
Molecular FormulaC18H17F5
Molecular Weight328.32 g/mol
Exact Mass328.13
IUPAC Name1,2,3,4,5-pentafluoro-6-(4-hexylphenyl)benzene
SMILESCCCCCCc1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C18H17F5/c1-2-3-4-5-6-11-7-9-12(10-8-11)13-14(19)16(21)18(23)17(22)15(13)20/h7-10H,2-6H2,1H3
InChIKeyCLMWZGRNXMGYFG-UHFFFAOYSA-N
XLogP6.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.32
LogP ≤ 56.17
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'}, {'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-(4-hexylphenyl)benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(4-hexylphenyl)benzene (CID 15001649) is 1,2,3,4,5-pentafluoro-6-(4-hexylphenyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(4-hexylphenyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(4-hexylphenyl)benzene is CCCCCCc1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(4-hexylphenyl)benzene?
The InChIKey is CLMWZGRNXMGYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5/c1-2-3-4-5-6-11-7-9-12(10-8-11)13-14(19)16(21)18(23)17(22)15(13)20/h7-10H,2-6H2,1H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(4-hexylphenyl)benzene?
1,2,3,4,5-pentafluoro-6-(4-hexylphenyl)benzene has a molecular weight of 328.32 g/mol, XLogP of 6.17, 6 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-(4-hexylphenyl)benzene is sourced from PubChem (CID 15001649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).