1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene

C22H28F2 — CID 23188558

IUPAC1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene
SMILESCCCCCCCCc1ccc(-c2ccc(C(C)(F)F)cc2)cc1
InChIInChI=1S/C22H28F2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)20-14-16-21(17-15-20)22(2,23)24/h10-17H,3-9H2,1-2H3
InChIKeyQENCXJDGXNTSHC-UHFFFAOYSA-N
MW330.46 g/mol
LogP7.37
Rot. Bonds9

About 1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene

1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene (PubChem CID 23188558) has the molecular formula C22H28F2 and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene
PubChem CID23188558
Molecular FormulaC22H28F2
Molecular Weight330.46 g/mol
Exact Mass330.22
IUPAC Name1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene
SMILESCCCCCCCCc1ccc(-c2ccc(C(C)(F)F)cc2)cc1
InChIInChI=1S/C22H28F2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)20-14-16-21(17-15-20)22(2,23)24/h10-17H,3-9H2,1-2H3
InChIKeyQENCXJDGXNTSHC-UHFFFAOYSA-N
XLogP7.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.46
LogP ≤ 57.37
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

1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
1-tert-butyl-4-undecylbenzene
CID 162402478
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
1-methyl-4-[2-[4-[2-(4-nonylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 159793185
1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene
CID 20705616
1-pentadecyl-4-phenylbenzene
CID 57166115
1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene
CID 101217410
1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethyl]benzene
CID 19906985
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021
1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene?
The IUPAC name of 1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene (CID 23188558) is 1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene.
What is the SMILES notation for 1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene?
The canonical SMILES for 1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene is CCCCCCCCc1ccc(-c2ccc(C(C)(F)F)cc2)cc1.
What is the InChIKey of 1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene?
The InChIKey is QENCXJDGXNTSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)20-14-16-21(17-15-20)22(2,23)24/h10-17H,3-9H2,1-2H3.
What are the key properties of 1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene?
1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene has a molecular weight of 330.46 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene is sourced from PubChem (CID 23188558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).