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

C23H21F3 — CID 139960754

IUPAC6-[2-(4-ethyl-2,3-difluorophenyl)ethynyl]-5-fluoro-2-propyl-1,4-dihydronaphthalene
SMILESCCCC1=CCc2c(ccc(C#Cc3ccc(CC)c(F)c3F)c2F)C1
InChIInChI=1S/C23H21F3/c1-3-5-15-6-13-20-19(14-15)12-11-17(21(20)24)9-10-18-8-7-16(4-2)22(25)23(18)26/h6-8,11-12H,3-5,13-14H2,1-2H3
InChIKeyPAXIEHUCJUIHLO-UHFFFAOYSA-N
MW354.42 g/mol
LogP5.89
Rot. Bonds3

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

6-[2-(4-ethyl-2,3-difluorophenyl)ethynyl]-5-fluoro-2-propyl-1,4-dihydronaphthalene (PubChem CID 139960754) has the molecular formula C23H21F3 and a molecular weight of 354.42 g/mol. Its IUPAC name is 6-[2-(4-ethyl-2,3-difluorophenyl)ethynyl]-5-fluoro-2-propyl-1,4-dihydronaphthalene.

Molecular Properties

Compound Name6-[2-(4-ethyl-2,3-difluorophenyl)ethynyl]-5-fluoro-2-propyl-1,4-dihydronaphthalene
PubChem CID139960754
Molecular FormulaC23H21F3
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name6-[2-(4-ethyl-2,3-difluorophenyl)ethynyl]-5-fluoro-2-propyl-1,4-dihydronaphthalene
SMILESCCCC1=CCc2c(ccc(C#Cc3ccc(CC)c(F)c3F)c2F)C1
InChIInChI=1S/C23H21F3/c1-3-5-15-6-13-20-19(14-15)12-11-17(21(20)24)9-10-18-8-7-16(4-2)22(25)23(18)26/h6-8,11-12H,3-5,13-14H2,1-2H3
InChIKeyPAXIEHUCJUIHLO-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.42
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-ethyl-2,3-difluorophenyl)ethynyl]-5-fluoro-2-propyl-1,4-dihydronaphthalene?
The IUPAC name of 6-[2-(4-ethyl-2,3-difluorophenyl)ethynyl]-5-fluoro-2-propyl-1,4-dihydronaphthalene (CID 139960754) is 6-[2-(4-ethyl-2,3-difluorophenyl)ethynyl]-5-fluoro-2-propyl-1,4-dihydronaphthalene.
What is the SMILES notation for 6-[2-(4-ethyl-2,3-difluorophenyl)ethynyl]-5-fluoro-2-propyl-1,4-dihydronaphthalene?
The canonical SMILES for 6-[2-(4-ethyl-2,3-difluorophenyl)ethynyl]-5-fluoro-2-propyl-1,4-dihydronaphthalene is CCCC1=CCc2c(ccc(C#Cc3ccc(CC)c(F)c3F)c2F)C1.
What is the InChIKey of 6-[2-(4-ethyl-2,3-difluorophenyl)ethynyl]-5-fluoro-2-propyl-1,4-dihydronaphthalene?
The InChIKey is PAXIEHUCJUIHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3/c1-3-5-15-6-13-20-19(14-15)12-11-17(21(20)24)9-10-18-8-7-16(4-2)22(25)23(18)26/h6-8,11-12H,3-5,13-14H2,1-2H3.
What are the key properties of 6-[2-(4-ethyl-2,3-difluorophenyl)ethynyl]-5-fluoro-2-propyl-1,4-dihydronaphthalene?
6-[2-(4-ethyl-2,3-difluorophenyl)ethynyl]-5-fluoro-2-propyl-1,4-dihydronaphthalene has a molecular weight of 354.42 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-ethyl-2,3-difluorophenyl)ethynyl]-5-fluoro-2-propyl-1,4-dihydronaphthalene is sourced from PubChem (CID 139960754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).