6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene

C22H18F6 — CID 58840169

IUPAC6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCC1CCc2c(ccc(C#Cc3cc(F)c(C(F)(F)F)c(F)c3)c2F)C1
InChIInChI=1S/C22H18F6/c1-2-3-13-5-9-17-16(10-13)8-7-15(21(17)25)6-4-14-11-18(23)20(19(24)12-14)22(26,27)28/h7-8,11-13H,2-3,5,9-10H2,1H3
InChIKeyYSZURKQNTKVZQH-UHFFFAOYSA-N
MW396.37 g/mol
LogP6.43
Rot. Bonds2

About 6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene

6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 58840169) has the molecular formula C22H18F6 and a molecular weight of 396.37 g/mol. Its IUPAC name is 6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
PubChem CID58840169
Molecular FormulaC22H18F6
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCC1CCc2c(ccc(C#Cc3cc(F)c(C(F)(F)F)c(F)c3)c2F)C1
InChIInChI=1S/C22H18F6/c1-2-3-13-5-9-17-16(10-13)8-7-15(21(17)25)6-4-14-11-18(23)20(19(24)12-14)22(26,27)28/h7-8,11-13H,2-3,5,9-10H2,1H3
InChIKeyYSZURKQNTKVZQH-UHFFFAOYSA-N
XLogP6.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 56.43
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

6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 58840135
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045593
6-[2-[2-ethyl-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279798
2-but-3-enyl-6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 58840028
6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 139853435
5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene
CID 58718952
6-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-methylphenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 162705144
5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279822
6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279781
6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 162705146
6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848441
5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 58839594

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene (CID 58840169) is 6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene is CCCC1CCc2c(ccc(C#Cc3cc(F)c(C(F)(F)F)c(F)c3)c2F)C1.
What is the InChIKey of 6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is YSZURKQNTKVZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6/c1-2-3-13-5-9-17-16(10-13)8-7-15(21(17)25)6-4-14-11-18(23)20(19(24)12-14)22(26,27)28/h7-8,11-13H,2-3,5,9-10H2,1H3.
What are the key properties of 6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?
6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 396.37 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 58840169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).