2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene

C25H23F5O — CID 70388526

IUPAC2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)c(F)c2F)cc1
InChIInChI=1S/C25H23F5O/c1-2-3-4-5-6-17-7-9-18(10-8-17)21-15-16-22(24(27)23(21)26)19-11-13-20(14-12-19)31-25(28,29)30/h7-16H,2-6H2,1H3
InChIKeyQIRMBGVPOSPRGU-UHFFFAOYSA-N
MW434.45 g/mol
LogP8.32
Rot. Bonds8

About 2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene

2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 70388526) has the molecular formula C25H23F5O and a molecular weight of 434.45 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID70388526
Molecular FormulaC25H23F5O
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Name2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)c(F)c2F)cc1
InChIInChI=1S/C25H23F5O/c1-2-3-4-5-6-17-7-9-18(10-8-17)21-15-16-22(24(27)23(21)26)19-11-13-20(14-12-19)31-25(28,29)30/h7-16H,2-6H2,1H3
InChIKeyQIRMBGVPOSPRGU-UHFFFAOYSA-N
XLogP8.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 58.32
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

1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388550
1-(4-ethylphenyl)-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388417
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene
CID 139850527
1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436412
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749
7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol
CID 91403300
2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene
CID 155259559
2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-(4-pentylphenyl)benzene
CID 20679712
2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 175685533

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene (CID 70388526) is 2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene is CCCCCCc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)c(F)c2F)cc1.
What is the InChIKey of 2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is QIRMBGVPOSPRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5O/c1-2-3-4-5-6-17-7-9-18(10-8-17)21-15-16-22(24(27)23(21)26)19-11-13-20(14-12-19)31-25(28,29)30/h7-16H,2-6H2,1H3.
What are the key properties of 2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene?
2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 434.45 g/mol, XLogP of 8.32, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 70388526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).