3-(trifluoromethyl)-2'-(2,4,6-trimethylphenyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]

C22H22F3NO — CID 122390032

IUPAC3-(trifluoromethyl)-2'-(2,4,6-trimethylphenyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
SMILESCc1cc(C)c(C2=NCC3(O2)c2ccccc2CCC3C(F)(F)F)c(C)c1
InChIInChI=1S/C22H22F3NO/c1-13-10-14(2)19(15(3)11-13)20-26-12-21(27-20)17-7-5-4-6-16(17)8-9-18(21)22(23,24)25/h4-7,10-11,18H,8-9,12H2,1-3H3
InChIKeyPJMSFOFWLKLWQS-UHFFFAOYSA-N
MW373.42 g/mol
LogP5.41
Rot. Bonds1

About 3-(trifluoromethyl)-2'-(2,4,6-trimethylphenyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]

3-(trifluoromethyl)-2'-(2,4,6-trimethylphenyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole] (PubChem CID 122390032) has the molecular formula C22H22F3NO and a molecular weight of 373.42 g/mol. Its IUPAC name is 3-(trifluoromethyl)-2'-(2,4,6-trimethylphenyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole].

Molecular Properties

Compound Name3-(trifluoromethyl)-2'-(2,4,6-trimethylphenyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
PubChem CID122390032
Molecular FormulaC22H22F3NO
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name3-(trifluoromethyl)-2'-(2,4,6-trimethylphenyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
SMILESCc1cc(C)c(C2=NCC3(O2)c2ccccc2CCC3C(F)(F)F)c(C)c1
InChIInChI=1S/C22H22F3NO/c1-13-10-14(2)19(15(3)11-13)20-26-12-21(27-20)17-7-5-4-6-16(17)8-9-18(21)22(23,24)25/h4-7,10-11,18H,8-9,12H2,1-3H3
InChIKeyPJMSFOFWLKLWQS-UHFFFAOYSA-N
XLogP5.41
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.42
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-2'-(2,4,6-trimethylphenyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]?
The IUPAC name of 3-(trifluoromethyl)-2'-(2,4,6-trimethylphenyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole] (CID 122390032) is 3-(trifluoromethyl)-2'-(2,4,6-trimethylphenyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole].
What is the SMILES notation for 3-(trifluoromethyl)-2'-(2,4,6-trimethylphenyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]?
The canonical SMILES for 3-(trifluoromethyl)-2'-(2,4,6-trimethylphenyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole] is Cc1cc(C)c(C2=NCC3(O2)c2ccccc2CCC3C(F)(F)F)c(C)c1.
What is the InChIKey of 3-(trifluoromethyl)-2'-(2,4,6-trimethylphenyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]?
The InChIKey is PJMSFOFWLKLWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO/c1-13-10-14(2)19(15(3)11-13)20-26-12-21(27-20)17-7-5-4-6-16(17)8-9-18(21)22(23,24)25/h4-7,10-11,18H,8-9,12H2,1-3H3.
What are the key properties of 3-(trifluoromethyl)-2'-(2,4,6-trimethylphenyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]?
3-(trifluoromethyl)-2'-(2,4,6-trimethylphenyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole] has a molecular weight of 373.42 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-2'-(2,4,6-trimethylphenyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole] is sourced from PubChem (CID 122390032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).