2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene

C26H24F4 — CID 59247457

IUPAC2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(/C=C/C(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C26H24F4/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)24-15-14-23(25(27)18-24)16-17-26(28,29)30/h6-18H,2-5H2,1H3/b17-16+
InChIKeyUSNKCHNQIDLNHU-WUKNDPDISA-N
MW412.47 g/mol
LogP8.47
Rot. Bonds7

About 2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene

2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene (PubChem CID 59247457) has the molecular formula C26H24F4 and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
PubChem CID59247457
Molecular FormulaC26H24F4
Molecular Weight412.47 g/mol
Exact Mass412.18
IUPAC Name2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(/C=C/C(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C26H24F4/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)24-15-14-23(25(27)18-24)16-17-26(28,29)30/h6-18H,2-5H2,1H3/b17-16+
InChIKeyUSNKCHNQIDLNHU-WUKNDPDISA-N
XLogP8.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 58.47
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

2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 59247083
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene
CID 59247155
2-[2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]ethynyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 59246800
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436396
5-ethyl-2-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyridine
CID 59247004
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
2-fluoro-1-pentyl-4-(4-propylphenyl)benzene
CID 67842368
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
2-fluoro-4-(4-heptylphenyl)-1-[2-(4-propylphenyl)ethyl]benzene
CID 19906984
1,3-difluoro-5-[4-(4-methylphenyl)butyl]-2-(3,3,3-trifluoroprop-1-enyl)benzene
CID 89134649
1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene
CID 144975667

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The IUPAC name of 2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene (CID 59247457) is 2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene.
What is the SMILES notation for 2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The canonical SMILES for 2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene is CCCCCc1ccc(-c2ccc(-c3ccc(/C=C/C(F)(F)F)c(F)c3)cc2)cc1.
What is the InChIKey of 2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The InChIKey is USNKCHNQIDLNHU-WUKNDPDISA-N. The full InChI is InChI=1S/C26H24F4/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)24-15-14-23(25(27)18-24)16-17-26(28,29)30/h6-18H,2-5H2,1H3/b17-16+.
What are the key properties of 2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene has a molecular weight of 412.47 g/mol, XLogP of 8.47, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene is sourced from PubChem (CID 59247457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).