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

C19H19F5 — CID 15001650

IUPAC1,2,3,4,5-pentafluoro-6-(4-heptylphenyl)benzene
SMILESCCCCCCCc1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C19H19F5/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14-15(20)17(22)19(24)18(23)16(14)21/h8-11H,2-7H2,1H3
InChIKeyWNDIKBNGUPNGCX-UHFFFAOYSA-N
MW342.35 g/mol
LogP6.56
Rot. Bonds7

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

1,2,3,4,5-pentafluoro-6-(4-heptylphenyl)benzene (PubChem CID 15001650) has the molecular formula C19H19F5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(4-heptylphenyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(4-heptylphenyl)benzene
PubChem CID15001650
Molecular FormulaC19H19F5
Molecular Weight342.35 g/mol
Exact Mass342.14
IUPAC Name1,2,3,4,5-pentafluoro-6-(4-heptylphenyl)benzene
SMILESCCCCCCCc1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C19H19F5/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14-15(20)17(22)19(24)18(23)16(14)21/h8-11H,2-7H2,1H3
InChIKeyWNDIKBNGUPNGCX-UHFFFAOYSA-N
XLogP6.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.35
LogP ≤ 56.56
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-heptylphenyl)benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(4-heptylphenyl)benzene (CID 15001650) is 1,2,3,4,5-pentafluoro-6-(4-heptylphenyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(4-heptylphenyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(4-heptylphenyl)benzene is CCCCCCCc1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(4-heptylphenyl)benzene?
The InChIKey is WNDIKBNGUPNGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14-15(20)17(22)19(24)18(23)16(14)21/h8-11H,2-7H2,1H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(4-heptylphenyl)benzene?
1,2,3,4,5-pentafluoro-6-(4-heptylphenyl)benzene has a molecular weight of 342.35 g/mol, XLogP of 6.56, 7 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-heptylphenyl)benzene is sourced from PubChem (CID 15001650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).