2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene

C18H20F2 — CID 130257411

IUPAC2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene
SMILESCCCCCc1ccc(-c2ccc(C)cc2)c(F)c1F
InChIInChI=1S/C18H20F2/c1-3-4-5-6-15-11-12-16(18(20)17(15)19)14-9-7-13(2)8-10-14/h7-12H,3-6H2,1-2H3
InChIKeyISTCSOLYGWIPJX-UHFFFAOYSA-N
MW274.35 g/mol
LogP5.67
Rot. Bonds5

About 2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene

2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene (PubChem CID 130257411) has the molecular formula C18H20F2 and a molecular weight of 274.35 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene
PubChem CID130257411
Molecular FormulaC18H20F2
Molecular Weight274.35 g/mol
Exact Mass274.15
IUPAC Name2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene
SMILESCCCCCc1ccc(-c2ccc(C)cc2)c(F)c1F
InChIInChI=1S/C18H20F2/c1-3-4-5-6-15-11-12-16(18(20)17(15)19)14-9-7-13(2)8-10-14/h7-12H,3-6H2,1-2H3
InChIKeyISTCSOLYGWIPJX-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.35
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene?
The IUPAC name of 2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene (CID 130257411) is 2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene.
What is the SMILES notation for 2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene?
The canonical SMILES for 2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene is CCCCCc1ccc(-c2ccc(C)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene?
The InChIKey is ISTCSOLYGWIPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2/c1-3-4-5-6-15-11-12-16(18(20)17(15)19)14-9-7-13(2)8-10-14/h7-12H,3-6H2,1-2H3.
What are the key properties of 2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene?
2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene has a molecular weight of 274.35 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene is sourced from PubChem (CID 130257411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).