3,4-difluoro-1-octyl-2-pentyl-5-(4-phenylphenyl)benzene

C31H38F2 — CID 19107899

IUPAC3,4-difluoro-1-octyl-2-pentyl-5-(4-phenylphenyl)benzene
SMILESCCCCCCCCc1cc(-c2ccc(-c3ccccc3)cc2)c(F)c(F)c1CCCCC
InChIInChI=1S/C31H38F2/c1-3-5-7-8-9-12-17-27-23-29(31(33)30(32)28(27)18-11-6-4-2)26-21-19-25(20-22-26)24-15-13-10-14-16-24/h10,13-16,19-23H,3-9,11-12,17-18H2,1-2H3
InChIKeyMEBFICFUQOCHKC-UHFFFAOYSA-N
MW448.64 g/mol
LogP9.93
Rot. Bonds13

About 3,4-difluoro-1-octyl-2-pentyl-5-(4-phenylphenyl)benzene

3,4-difluoro-1-octyl-2-pentyl-5-(4-phenylphenyl)benzene (PubChem CID 19107899) has the molecular formula C31H38F2 and a molecular weight of 448.64 g/mol. Its IUPAC name is 3,4-difluoro-1-octyl-2-pentyl-5-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name3,4-difluoro-1-octyl-2-pentyl-5-(4-phenylphenyl)benzene
PubChem CID19107899
Molecular FormulaC31H38F2
Molecular Weight448.64 g/mol
Exact Mass448.29
IUPAC Name3,4-difluoro-1-octyl-2-pentyl-5-(4-phenylphenyl)benzene
SMILESCCCCCCCCc1cc(-c2ccc(-c3ccccc3)cc2)c(F)c(F)c1CCCCC
InChIInChI=1S/C31H38F2/c1-3-5-7-8-9-12-17-27-23-29(31(33)30(32)28(27)18-11-6-4-2)26-21-19-25(20-22-26)24-15-13-10-14-16-24/h10,13-16,19-23H,3-9,11-12,17-18H2,1-2H3
InChIKeyMEBFICFUQOCHKC-UHFFFAOYSA-N
XLogP9.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 59.93
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 3,4-difluoro-1-octyl-2-pentyl-5-(4-phenylphenyl)benzene?
The IUPAC name of 3,4-difluoro-1-octyl-2-pentyl-5-(4-phenylphenyl)benzene (CID 19107899) is 3,4-difluoro-1-octyl-2-pentyl-5-(4-phenylphenyl)benzene.
What is the SMILES notation for 3,4-difluoro-1-octyl-2-pentyl-5-(4-phenylphenyl)benzene?
The canonical SMILES for 3,4-difluoro-1-octyl-2-pentyl-5-(4-phenylphenyl)benzene is CCCCCCCCc1cc(-c2ccc(-c3ccccc3)cc2)c(F)c(F)c1CCCCC.
What is the InChIKey of 3,4-difluoro-1-octyl-2-pentyl-5-(4-phenylphenyl)benzene?
The InChIKey is MEBFICFUQOCHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2/c1-3-5-7-8-9-12-17-27-23-29(31(33)30(32)28(27)18-11-6-4-2)26-21-19-25(20-22-26)24-15-13-10-14-16-24/h10,13-16,19-23H,3-9,11-12,17-18H2,1-2H3.
What are the key properties of 3,4-difluoro-1-octyl-2-pentyl-5-(4-phenylphenyl)benzene?
3,4-difluoro-1-octyl-2-pentyl-5-(4-phenylphenyl)benzene has a molecular weight of 448.64 g/mol, XLogP of 9.93, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-1-octyl-2-pentyl-5-(4-phenylphenyl)benzene is sourced from PubChem (CID 19107899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).