2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9H-fluorene

C25H18F4 — CID 22045166

IUPAC2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9H-fluorene
SMILESCCCc1ccc2c(c1)Cc1cc(C#Cc3ccc(C(F)(F)F)c(F)c3)ccc1-2
InChIInChI=1S/C25H18F4/c1-2-3-16-6-9-21-19(12-16)15-20-13-17(7-10-22(20)21)4-5-18-8-11-23(24(26)14-18)25(27,28)29/h6-14H,2-3,15H2,1H3
InChIKeyITCJAJPEYJNGDP-UHFFFAOYSA-N
MW394.41 g/mol
LogP6.77
Rot. Bonds2

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

2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9H-fluorene (PubChem CID 22045166) has the molecular formula C25H18F4 and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9H-fluorene.

Molecular Properties

Compound Name2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9H-fluorene
PubChem CID22045166
Molecular FormulaC25H18F4
Molecular Weight394.41 g/mol
Exact Mass394.13
IUPAC Name2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9H-fluorene
SMILESCCCc1ccc2c(c1)Cc1cc(C#Cc3ccc(C(F)(F)F)c(F)c3)ccc1-2
InChIInChI=1S/C25H18F4/c1-2-3-16-6-9-21-19(12-16)15-20-13-17(7-10-22(20)21)4-5-18-8-11-23(24(26)14-18)25(27,28)29/h6-14H,2-3,15H2,1H3
InChIKeyITCJAJPEYJNGDP-UHFFFAOYSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene
CID 22044552
2-[2-(4-fluorophenyl)ethynyl]-7-propyl-9H-fluorene
CID 22045484
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene
CID 22045572
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
CID 139883406
2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
CID 139884356
2-ethyl-7-[2-(4-fluorophenyl)ethynyl]-9H-fluorene
CID 139883583
3-fluoro-7-propyl-2-[4-(trifluoromethyl)phenyl]-9H-fluorene
CID 22045482
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
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883969
1,3-difluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9H-fluorene
CID 139883768
2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene
CID 139883963

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9H-fluorene?
The IUPAC name of 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9H-fluorene (CID 22045166) is 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9H-fluorene.
What is the SMILES notation for 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9H-fluorene?
The canonical SMILES for 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9H-fluorene is CCCc1ccc2c(c1)Cc1cc(C#Cc3ccc(C(F)(F)F)c(F)c3)ccc1-2.
What is the InChIKey of 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9H-fluorene?
The InChIKey is ITCJAJPEYJNGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4/c1-2-3-16-6-9-21-19(12-16)15-20-13-17(7-10-22(20)21)4-5-18-8-11-23(24(26)14-18)25(27,28)29/h6-14H,2-3,15H2,1H3.
What are the key properties of 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9H-fluorene?
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9H-fluorene has a molecular weight of 394.41 g/mol, XLogP of 6.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9H-fluorene is sourced from PubChem (CID 22045166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).