1-nitroso-6-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalene

C20H15Cl3F3NO — CID 123758952

IUPAC1-nitroso-6-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalene
SMILESO=NC1CCCc2cc(C=CC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C20H15Cl3F3NO/c21-16-9-13(10-17(22)19(16)23)15(20(24,25)26)7-5-11-4-6-14-12(8-11)2-1-3-18(14)27-28/h4-10,15,18H,1-3H2
InChIKeyWCLFKEWDHHKBPU-UHFFFAOYSA-N
MW448.70 g/mol
LogP8.15
Rot. Bonds4

About 1-nitroso-6-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalene

1-nitroso-6-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 123758952) has the molecular formula C20H15Cl3F3NO and a molecular weight of 448.70 g/mol. Its IUPAC name is 1-nitroso-6-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1-nitroso-6-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID123758952
Molecular FormulaC20H15Cl3F3NO
Molecular Weight448.70 g/mol
Exact Mass447.02
IUPAC Name1-nitroso-6-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalene
SMILESO=NC1CCCc2cc(C=CC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C20H15Cl3F3NO/c21-16-9-13(10-17(22)19(16)23)15(20(24,25)26)7-5-11-4-6-14-12(8-11)2-1-3-18(14)27-28/h4-10,15,18H,1-3H2
InChIKeyWCLFKEWDHHKBPU-UHFFFAOYSA-N
XLogP8.15
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.70
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-nitroso-6-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1-nitroso-6-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalene (CID 123758952) is 1-nitroso-6-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1-nitroso-6-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1-nitroso-6-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalene is O=NC1CCCc2cc(C=CC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21.
What is the InChIKey of 1-nitroso-6-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is WCLFKEWDHHKBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3F3NO/c21-16-9-13(10-17(22)19(16)23)15(20(24,25)26)7-5-11-4-6-14-12(8-11)2-1-3-18(14)27-28/h4-10,15,18H,1-3H2.
What are the key properties of 1-nitroso-6-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalene?
1-nitroso-6-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 448.70 g/mol, XLogP of 8.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitroso-6-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 123758952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).