2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene

C25H24F4O — CID 19436396

IUPAC2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C25H24F4O/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-15-16-24(23(26)17-22)30-25(27,28)29/h7-17H,2-6H2,1H3
InChIKeyBJEGSSHWNYWKHH-UHFFFAOYSA-N
MW416.46 g/mol
LogP8.18
Rot. Bonds8

About 2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene

2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene (PubChem CID 19436396) has the molecular formula C25H24F4O and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene
PubChem CID19436396
Molecular FormulaC25H24F4O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C25H24F4O/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-15-16-24(23(26)17-22)30-25(27,28)29/h7-17H,2-6H2,1H3
InChIKeyBJEGSSHWNYWKHH-UHFFFAOYSA-N
XLogP8.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841
1-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-2-fluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 59328660
2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[4-(4-propylphenyl)phenyl]benzene
CID 118474676
4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 59329770
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(4-hexylphenyl)phenyl]benzene
CID 59329538
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59328031
2-[difluoro-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59328486
5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene
CID 59328758
3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883300
2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-pentylpyrimidine
CID 18348269
2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[4-[4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]benzene
CID 59328861
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene (CID 19436396) is 2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene is CCCCCCc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)c(F)c3)cc2)cc1.
What is the InChIKey of 2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene?
The InChIKey is BJEGSSHWNYWKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4O/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-15-16-24(23(26)17-22)30-25(27,28)29/h7-17H,2-6H2,1H3.
What are the key properties of 2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene?
2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene has a molecular weight of 416.46 g/mol, XLogP of 8.18, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 19436396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).