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

C29H34F2 — CID 19107988

IUPAC3,4-difluoro-1-octyl-5-(4-phenylphenyl)-2-propylbenzene
SMILESCCCCCCCCc1cc(-c2ccc(-c3ccccc3)cc2)c(F)c(F)c1CCC
InChIInChI=1S/C29H34F2/c1-3-5-6-7-8-10-16-25-21-27(29(31)28(30)26(25)13-4-2)24-19-17-23(18-20-24)22-14-11-9-12-15-22/h9,11-12,14-15,17-21H,3-8,10,13,16H2,1-2H3
InChIKeyVHKJKLYANRGMKR-UHFFFAOYSA-N
MW420.59 g/mol
LogP9.15
Rot. Bonds11

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

3,4-difluoro-1-octyl-5-(4-phenylphenyl)-2-propylbenzene (PubChem CID 19107988) has the molecular formula C29H34F2 and a molecular weight of 420.59 g/mol. Its IUPAC name is 3,4-difluoro-1-octyl-5-(4-phenylphenyl)-2-propylbenzene.

Molecular Properties

Compound Name3,4-difluoro-1-octyl-5-(4-phenylphenyl)-2-propylbenzene
PubChem CID19107988
Molecular FormulaC29H34F2
Molecular Weight420.59 g/mol
Exact Mass420.26
IUPAC Name3,4-difluoro-1-octyl-5-(4-phenylphenyl)-2-propylbenzene
SMILESCCCCCCCCc1cc(-c2ccc(-c3ccccc3)cc2)c(F)c(F)c1CCC
InChIInChI=1S/C29H34F2/c1-3-5-6-7-8-10-16-25-21-27(29(31)28(30)26(25)13-4-2)24-19-17-23(18-20-24)22-14-11-9-12-15-22/h9,11-12,14-15,17-21H,3-8,10,13,16H2,1-2H3
InChIKeyVHKJKLYANRGMKR-UHFFFAOYSA-N
XLogP9.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 59.15
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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Related Compounds

3,4-difluoro-1-hexoxy-2-pentyl-5-(4-phenylphenyl)benzene
CID 19107870
1,3-difluoro-4,5-dipentyl-2-(4-phenylphenyl)benzene
CID 19107920
1-bromo-4-[4-[4-[4-[4-[4-[2,5-dihexyl-4-(4-phenylphenyl)phenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene
CID 169036195
1,4-didecyl-2-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 141240736
3-ethyl-4-nonyl-2,6-diphenylphenol
CID 174697041
2-bromo-3-fluoro-1-pentyl-4-phenylbenzene
CID 23127891
1,2-dibutyl-3,5-diphenylbenzene
CID 174699980
1,1'-biphenyl;hexadecane
CID 173308514
gold;1-pentyl-2-phenylbenzene
CID 174945702
1,2,8-trifluoro-7-pentyl-3-(4-propylphenyl)naphthalene
CID 139861938
6-nonyl-3,4-diphenylphthalaldehyde
CID 87274441
1-pentadecyl-4-phenylbenzene
CID 57166115

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-1-octyl-5-(4-phenylphenyl)-2-propylbenzene?
The IUPAC name of 3,4-difluoro-1-octyl-5-(4-phenylphenyl)-2-propylbenzene (CID 19107988) is 3,4-difluoro-1-octyl-5-(4-phenylphenyl)-2-propylbenzene.
What is the SMILES notation for 3,4-difluoro-1-octyl-5-(4-phenylphenyl)-2-propylbenzene?
The canonical SMILES for 3,4-difluoro-1-octyl-5-(4-phenylphenyl)-2-propylbenzene is CCCCCCCCc1cc(-c2ccc(-c3ccccc3)cc2)c(F)c(F)c1CCC.
What is the InChIKey of 3,4-difluoro-1-octyl-5-(4-phenylphenyl)-2-propylbenzene?
The InChIKey is VHKJKLYANRGMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2/c1-3-5-6-7-8-10-16-25-21-27(29(31)28(30)26(25)13-4-2)24-19-17-23(18-20-24)22-14-11-9-12-15-22/h9,11-12,14-15,17-21H,3-8,10,13,16H2,1-2H3.
What are the key properties of 3,4-difluoro-1-octyl-5-(4-phenylphenyl)-2-propylbenzene?
3,4-difluoro-1-octyl-5-(4-phenylphenyl)-2-propylbenzene has a molecular weight of 420.59 g/mol, XLogP of 9.15, 11 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-5-(4-phenylphenyl)-2-propylbenzene is sourced from PubChem (CID 19107988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).