2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene

C26H20F4 — CID 22044552

IUPAC2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene
SMILESCCCc1ccc2c(c1)CCc1cc(C#Cc3ccc(C(F)(F)F)c(F)c3)ccc1-2
InChIInChI=1S/C26H20F4/c1-2-3-17-6-11-22-20(14-17)9-10-21-15-18(7-12-23(21)22)4-5-19-8-13-24(25(27)16-19)26(28,29)30/h6-8,11-16H,2-3,9-10H2,1H3
InChIKeyQQQMZSSMOAYDBT-UHFFFAOYSA-N
MW408.44 g/mol
LogP6.96
Rot. Bonds2

About 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene

2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene (PubChem CID 22044552) has the molecular formula C26H20F4 and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene
PubChem CID22044552
Molecular FormulaC26H20F4
Molecular Weight408.44 g/mol
Exact Mass408.15
IUPAC Name2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene
SMILESCCCc1ccc2c(c1)CCc1cc(C#Cc3ccc(C(F)(F)F)c(F)c3)ccc1-2
InChIInChI=1S/C26H20F4/c1-2-3-17-6-11-22-20(14-17)9-10-21-15-18(7-12-23(21)22)4-5-19-8-13-24(25(27)16-19)26(28,29)30/h6-8,11-16H,2-3,9-10H2,1H3
InChIKeyQQQMZSSMOAYDBT-UHFFFAOYSA-N
XLogP6.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.44
LogP ≤ 56.96
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-9H-fluorene
CID 22045166
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene
CID 22045572
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-fluorophenyl)ethynyl]-7-propyl-9H-fluorene
CID 22045484
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883969
2,7-dipropyl-9,10-dihydrophenanthrene
CID 159085021
2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
CID 139884356
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
CID 139883406
3-fluoro-7-propyl-2-[4-(trifluoromethyl)phenyl]-9H-fluorene
CID 22045482
7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 22045643
1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139850494

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene?
The IUPAC name of 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene (CID 22044552) is 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene.
What is the SMILES notation for 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene?
The canonical SMILES for 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene is CCCc1ccc2c(c1)CCc1cc(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-9,10-dihydrophenanthrene?
The InChIKey is QQQMZSSMOAYDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4/c1-2-3-17-6-11-22-20(14-17)9-10-21-15-18(7-12-23(21)22)4-5-19-8-13-24(25(27)16-19)26(28,29)30/h6-8,11-16H,2-3,9-10H2,1H3.
What are the key properties of 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene?
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene has a molecular weight of 408.44 g/mol, XLogP of 6.96, 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-9,10-dihydrophenanthrene is sourced from PubChem (CID 22044552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).