2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene

C29H26F4O — CID 139884356

IUPAC2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
SMILESCCCCCCCc1ccc2c(c1)Cc1cc(C#Cc3ccc(OC(F)(F)F)c(F)c3)ccc1-2
InChIInChI=1S/C29H26F4O/c1-2-3-4-5-6-7-20-10-13-25-23(16-20)19-24-17-21(11-14-26(24)25)8-9-22-12-15-28(27(30)18-22)34-29(31,32)33/h10-18H,2-7,19H2,1H3
InChIKeyLVMMIDZJUBDJFT-UHFFFAOYSA-N
MW466.52 g/mol
LogP8.21
Rot. Bonds7

About 2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene

2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene (PubChem CID 139884356) has the molecular formula C29H26F4O and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene.

Molecular Properties

Compound Name2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
PubChem CID139884356
Molecular FormulaC29H26F4O
Molecular Weight466.52 g/mol
Exact Mass466.19
IUPAC Name2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
SMILESCCCCCCCc1ccc2c(c1)Cc1cc(C#Cc3ccc(OC(F)(F)F)c(F)c3)ccc1-2
InChIInChI=1S/C29H26F4O/c1-2-3-4-5-6-7-20-10-13-25-23(16-20)19-24-17-21(11-14-26(24)25)8-9-22-12-15-28(27(30)18-22)34-29(31,32)33/h10-18H,2-7,19H2,1H3
InChIKeyLVMMIDZJUBDJFT-UHFFFAOYSA-N
XLogP8.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
CID 139883406
2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene
CID 139883297
2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene
CID 139883306
3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883300
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883969
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9H-fluorene
CID 22045166
2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene
CID 139883963
2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436396
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene
CID 139884152
2-[2-(4-fluorophenyl)ethynyl]-7-propyl-9H-fluorene
CID 22045484
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-7-hexyl-9H-fluorene
CID 139883973
2-pentyl-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377916

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene?
The IUPAC name of 2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene (CID 139884356) is 2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene.
What is the SMILES notation for 2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene?
The canonical SMILES for 2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene is CCCCCCCc1ccc2c(c1)Cc1cc(C#Cc3ccc(OC(F)(F)F)c(F)c3)ccc1-2.
What is the InChIKey of 2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene?
The InChIKey is LVMMIDZJUBDJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4O/c1-2-3-4-5-6-7-20-10-13-25-23(16-20)19-24-17-21(11-14-26(24)25)8-9-22-12-15-28(27(30)18-22)34-29(31,32)33/h10-18H,2-7,19H2,1H3.
What are the key properties of 2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene?
2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene has a molecular weight of 466.52 g/mol, XLogP of 8.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene is sourced from PubChem (CID 139884356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).