2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene

C29H25F5O — CID 139883406

IUPAC2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
SMILESCCCCCCCc1ccc2c(c1)Cc1cc(C#Cc3cc(F)c(OC(F)(F)F)c(F)c3)ccc1-2
InChIInChI=1S/C29H25F5O/c1-2-3-4-5-6-7-19-10-12-24-22(14-19)18-23-15-20(11-13-25(23)24)8-9-21-16-26(30)28(27(31)17-21)35-29(32,33)34/h10-17H,2-7,18H2,1H3
InChIKeyDLRDCWYUJATRDN-UHFFFAOYSA-N
MW484.51 g/mol
LogP8.35
Rot. Bonds7

About 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene

2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene (PubChem CID 139883406) has the molecular formula C29H25F5O and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene.

Molecular Properties

Compound Name2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
PubChem CID139883406
Molecular FormulaC29H25F5O
Molecular Weight484.51 g/mol
Exact Mass484.18
IUPAC Name2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
SMILESCCCCCCCc1ccc2c(c1)Cc1cc(C#Cc3cc(F)c(OC(F)(F)F)c(F)c3)ccc1-2
InChIInChI=1S/C29H25F5O/c1-2-3-4-5-6-7-19-10-12-24-22(14-19)18-23-15-20(11-13-25(23)24)8-9-21-16-26(30)28(27(31)17-21)35-29(32,33)34/h10-17H,2-7,18H2,1H3
InChIKeyDLRDCWYUJATRDN-UHFFFAOYSA-N
XLogP8.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 58.35
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'}

Analyze 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
CID 139884356
2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene
CID 139883297
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene
CID 139884152
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-7-hexyl-9H-fluorene
CID 139883973
2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene
CID 139883306
7-butyl-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluoro-9H-fluorene
CID 139883707
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-7-pentyl-9H-fluorene
CID 139883527
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
1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene
CID 142637977
2-[2-(4-fluorophenyl)ethynyl]-7-propyl-9H-fluorene
CID 22045484

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene?
The IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene (CID 139883406) is 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene.
What is the SMILES notation for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene?
The canonical SMILES for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene is CCCCCCCc1ccc2c(c1)Cc1cc(C#Cc3cc(F)c(OC(F)(F)F)c(F)c3)ccc1-2.
What is the InChIKey of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene?
The InChIKey is DLRDCWYUJATRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F5O/c1-2-3-4-5-6-7-19-10-12-24-22(14-19)18-23-15-20(11-13-25(23)24)8-9-21-16-26(30)28(27(31)17-21)35-29(32,33)34/h10-17H,2-7,18H2,1H3.
What are the key properties of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene?
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene has a molecular weight of 484.51 g/mol, XLogP of 8.35, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene is sourced from PubChem (CID 139883406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).