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

C17H16F4 — CID 15001656

IUPAC1,2,4,5-tetrafluoro-3-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C17H16F4/c1-2-3-4-5-11-6-8-12(9-7-11)15-16(20)13(18)10-14(19)17(15)21/h6-10H,2-5H2,1H3
InChIKeyCZUSJDMIGFFYDR-UHFFFAOYSA-N
MW296.31 g/mol
LogP5.64
Rot. Bonds5

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

1,2,4,5-tetrafluoro-3-(4-pentylphenyl)benzene (PubChem CID 15001656) has the molecular formula C17H16F4 and a molecular weight of 296.31 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-(4-pentylphenyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-(4-pentylphenyl)benzene
PubChem CID15001656
Molecular FormulaC17H16F4
Molecular Weight296.31 g/mol
Exact Mass296.12
IUPAC Name1,2,4,5-tetrafluoro-3-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C17H16F4/c1-2-3-4-5-11-6-8-12(9-7-11)15-16(20)13(18)10-14(19)17(15)21/h6-10H,2-5H2,1H3
InChIKeyCZUSJDMIGFFYDR-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.31
LogP ≤ 55.64
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-pentylphenyl)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-(4-pentylphenyl)benzene (CID 15001656) is 1,2,4,5-tetrafluoro-3-(4-pentylphenyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-(4-pentylphenyl)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-(4-pentylphenyl)benzene is CCCCCc1ccc(-c2c(F)c(F)cc(F)c2F)cc1.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-(4-pentylphenyl)benzene?
The InChIKey is CZUSJDMIGFFYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4/c1-2-3-4-5-11-6-8-12(9-7-11)15-16(20)13(18)10-14(19)17(15)21/h6-10H,2-5H2,1H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-(4-pentylphenyl)benzene?
1,2,4,5-tetrafluoro-3-(4-pentylphenyl)benzene has a molecular weight of 296.31 g/mol, XLogP of 5.64, 5 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-pentylphenyl)benzene is sourced from PubChem (CID 15001656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).