6-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5,7-difluoro-2-methyl-1,2,3,4-tetrahydronaphthalene

C20H13F7 — CID 143726931

IUPAC6-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5,7-difluoro-2-methyl-1,2,3,4-tetrahydronaphthalene
SMILESCC1CCc2c(cc(F)c(-c3cc(F)c(C#CC(F)(F)F)c(F)c3)c2F)C1
InChIInChI=1S/C20H13F7/c1-10-2-3-13-11(6-10)7-17(23)18(19(13)24)12-8-15(21)14(16(22)9-12)4-5-20(25,26)27/h7-10H,2-3,6H2,1H3
InChIKeyINARDIXTTJLPLP-UHFFFAOYSA-N
MW386.31 g/mol
LogP5.95
Rot. Bonds1

About 6-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5,7-difluoro-2-methyl-1,2,3,4-tetrahydronaphthalene

6-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5,7-difluoro-2-methyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 143726931) has the molecular formula C20H13F7 and a molecular weight of 386.31 g/mol. Its IUPAC name is 6-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5,7-difluoro-2-methyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5,7-difluoro-2-methyl-1,2,3,4-tetrahydronaphthalene
PubChem CID143726931
Molecular FormulaC20H13F7
Molecular Weight386.31 g/mol
Exact Mass386.09
IUPAC Name6-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5,7-difluoro-2-methyl-1,2,3,4-tetrahydronaphthalene
SMILESCC1CCc2c(cc(F)c(-c3cc(F)c(C#CC(F)(F)F)c(F)c3)c2F)C1
InChIInChI=1S/C20H13F7/c1-10-2-3-13-11(6-10)7-17(23)18(19(13)24)12-8-15(21)14(16(22)9-12)4-5-20(25,26)27/h7-10H,2-3,6H2,1H3
InChIKeyINARDIXTTJLPLP-UHFFFAOYSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.31
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5,7-difluoro-2-methyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5,7-difluoro-2-methyl-1,2,3,4-tetrahydronaphthalene (CID 143726931) is 6-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5,7-difluoro-2-methyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5,7-difluoro-2-methyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5,7-difluoro-2-methyl-1,2,3,4-tetrahydronaphthalene is CC1CCc2c(cc(F)c(-c3cc(F)c(C#CC(F)(F)F)c(F)c3)c2F)C1.
What is the InChIKey of 6-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5,7-difluoro-2-methyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is INARDIXTTJLPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F7/c1-10-2-3-13-11(6-10)7-17(23)18(19(13)24)12-8-15(21)14(16(22)9-12)4-5-20(25,26)27/h7-10H,2-3,6H2,1H3.
What are the key properties of 6-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5,7-difluoro-2-methyl-1,2,3,4-tetrahydronaphthalene?
6-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5,7-difluoro-2-methyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 386.31 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5,7-difluoro-2-methyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 143726931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).