5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-2-propyl-1,4-dihydronaphthalene

C22H17F5O — CID 139960799

IUPAC5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-2-propyl-1,4-dihydronaphthalene
SMILESCCCC1=CCc2c(ccc(C#Cc3ccc(OC(F)(F)F)c(F)c3)c2F)C1
InChIInChI=1S/C22H17F5O/c1-2-3-14-5-10-18-17(12-14)9-8-16(21(18)24)7-4-15-6-11-20(19(23)13-15)28-22(25,26)27/h5-6,8-9,11,13H,2-3,10,12H2,1H3
InChIKeyGLBIEPPHHLCFEZ-UHFFFAOYSA-N
MW392.37 g/mol
LogP6.09
Rot. Bonds3

About 5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-2-propyl-1,4-dihydronaphthalene

5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-2-propyl-1,4-dihydronaphthalene (PubChem CID 139960799) has the molecular formula C22H17F5O and a molecular weight of 392.37 g/mol. Its IUPAC name is 5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-2-propyl-1,4-dihydronaphthalene.

Molecular Properties

Compound Name5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-2-propyl-1,4-dihydronaphthalene
PubChem CID139960799
Molecular FormulaC22H17F5O
Molecular Weight392.37 g/mol
Exact Mass392.12
IUPAC Name5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-2-propyl-1,4-dihydronaphthalene
SMILESCCCC1=CCc2c(ccc(C#Cc3ccc(OC(F)(F)F)c(F)c3)c2F)C1
InChIInChI=1S/C22H17F5O/c1-2-3-14-5-10-18-17(12-14)9-8-16(21(18)24)7-4-15-6-11-20(19(23)13-15)28-22(25,26)27/h5-6,8-9,11,13H,2-3,10,12H2,1H3
InChIKeyGLBIEPPHHLCFEZ-UHFFFAOYSA-N
XLogP6.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(4-ethyl-2,3-difluorophenyl)ethynyl]-5-fluoro-2-propyl-1,4-dihydronaphthalene
CID 139960754
2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139960803
6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-propyl-1,4-dihydronaphthalene
CID 139948944
2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
CID 139884356
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139850972
2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene
CID 139750903
1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139850801
2-(4-butyl-2-fluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139960984
2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethynyl]-4-propylbenzene
CID 22080321
6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene
CID 139949009
5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948743
2-propyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1H-indene
CID 174351372

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-2-propyl-1,4-dihydronaphthalene?
The IUPAC name of 5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-2-propyl-1,4-dihydronaphthalene (CID 139960799) is 5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-2-propyl-1,4-dihydronaphthalene.
What is the SMILES notation for 5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-2-propyl-1,4-dihydronaphthalene?
The canonical SMILES for 5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-2-propyl-1,4-dihydronaphthalene is CCCC1=CCc2c(ccc(C#Cc3ccc(OC(F)(F)F)c(F)c3)c2F)C1.
What is the InChIKey of 5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-2-propyl-1,4-dihydronaphthalene?
The InChIKey is GLBIEPPHHLCFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5O/c1-2-3-14-5-10-18-17(12-14)9-8-16(21(18)24)7-4-15-6-11-20(19(23)13-15)28-22(25,26)27/h5-6,8-9,11,13H,2-3,10,12H2,1H3.
What are the key properties of 5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-2-propyl-1,4-dihydronaphthalene?
5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-2-propyl-1,4-dihydronaphthalene has a molecular weight of 392.37 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-2-propyl-1,4-dihydronaphthalene is sourced from PubChem (CID 139960799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).