1,1,4,4-tetramethyl-6-[5-(nitrosomethyl)-2-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydronaphthalene

C23H23F6NO2 — CID 91012072

IUPAC1,1,4,4-tetramethyl-6-[5-(nitrosomethyl)-2-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydronaphthalene
SMILESCC1(C)CCC(C)(C)c2cc(C(F)(F)F)c(-c3cc(CN=O)ccc3OC(F)(F)F)cc21
InChIInChI=1S/C23H23F6NO2/c1-20(2)7-8-21(3,4)18-11-16(22(24,25)26)14(10-17(18)20)15-9-13(12-30-31)5-6-19(15)32-23(27,28)29/h5-6,9-11H,7-8,12H2,1-4H3
InChIKeySHGBSGQZPIECMJ-UHFFFAOYSA-N
MW459.43 g/mol
LogP7.89
Rot. Bonds4

About 1,1,4,4-tetramethyl-6-[5-(nitrosomethyl)-2-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydronaphthalene

1,1,4,4-tetramethyl-6-[5-(nitrosomethyl)-2-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydronaphthalene (PubChem CID 91012072) has the molecular formula C23H23F6NO2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 1,1,4,4-tetramethyl-6-[5-(nitrosomethyl)-2-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydronaphthalene.

Molecular Properties

Compound Name1,1,4,4-tetramethyl-6-[5-(nitrosomethyl)-2-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydronaphthalene
PubChem CID91012072
Molecular FormulaC23H23F6NO2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name1,1,4,4-tetramethyl-6-[5-(nitrosomethyl)-2-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydronaphthalene
SMILESCC1(C)CCC(C)(C)c2cc(C(F)(F)F)c(-c3cc(CN=O)ccc3OC(F)(F)F)cc21
InChIInChI=1S/C23H23F6NO2/c1-20(2)7-8-21(3,4)18-11-16(22(24,25)26)14(10-17(18)20)15-9-13(12-30-31)5-6-19(15)32-23(27,28)29/h5-6,9-11H,7-8,12H2,1-4H3
InChIKeySHGBSGQZPIECMJ-UHFFFAOYSA-N
XLogP7.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,4,4-tetramethyl-6-[5-(nitrosomethyl)-2-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydronaphthalene?
The IUPAC name of 1,1,4,4-tetramethyl-6-[5-(nitrosomethyl)-2-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydronaphthalene (CID 91012072) is 1,1,4,4-tetramethyl-6-[5-(nitrosomethyl)-2-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydronaphthalene.
What is the SMILES notation for 1,1,4,4-tetramethyl-6-[5-(nitrosomethyl)-2-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydronaphthalene?
The canonical SMILES for 1,1,4,4-tetramethyl-6-[5-(nitrosomethyl)-2-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydronaphthalene is CC1(C)CCC(C)(C)c2cc(C(F)(F)F)c(-c3cc(CN=O)ccc3OC(F)(F)F)cc21.
What is the InChIKey of 1,1,4,4-tetramethyl-6-[5-(nitrosomethyl)-2-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydronaphthalene?
The InChIKey is SHGBSGQZPIECMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6NO2/c1-20(2)7-8-21(3,4)18-11-16(22(24,25)26)14(10-17(18)20)15-9-13(12-30-31)5-6-19(15)32-23(27,28)29/h5-6,9-11H,7-8,12H2,1-4H3.
What are the key properties of 1,1,4,4-tetramethyl-6-[5-(nitrosomethyl)-2-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydronaphthalene?
1,1,4,4-tetramethyl-6-[5-(nitrosomethyl)-2-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydronaphthalene has a molecular weight of 459.43 g/mol, XLogP of 7.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4-tetramethyl-6-[5-(nitrosomethyl)-2-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydronaphthalene is sourced from PubChem (CID 91012072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).