4-ethyl-2-(9,9'-spirobi[fluorene]-2-yl)-6-(trifluoromethyl)pyrimidine

C32H21F3N2 — CID 123237483

IUPAC4-ethyl-2-(9,9'-spirobi[fluorene]-2-yl)-6-(trifluoromethyl)pyrimidine
SMILESCCc1cc(C(F)(F)F)nc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)n1
InChIInChI=1S/C32H21F3N2/c1-2-20-18-29(32(33,34)35)37-30(36-20)19-15-16-24-23-11-5-8-14-27(23)31(28(24)17-19)25-12-6-3-9-21(25)22-10-4-7-13-26(22)31/h3-18H,2H2,1H3
InChIKeyLUBOGRUDVGLXHL-UHFFFAOYSA-N
MW490.53 g/mol
LogP8.07
Rot. Bonds2

About 4-ethyl-2-(9,9'-spirobi[fluorene]-2-yl)-6-(trifluoromethyl)pyrimidine

4-ethyl-2-(9,9'-spirobi[fluorene]-2-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 123237483) has the molecular formula C32H21F3N2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 4-ethyl-2-(9,9'-spirobi[fluorene]-2-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-ethyl-2-(9,9'-spirobi[fluorene]-2-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID123237483
Molecular FormulaC32H21F3N2
Molecular Weight490.53 g/mol
Exact Mass490.17
IUPAC Name4-ethyl-2-(9,9'-spirobi[fluorene]-2-yl)-6-(trifluoromethyl)pyrimidine
SMILESCCc1cc(C(F)(F)F)nc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)n1
InChIInChI=1S/C32H21F3N2/c1-2-20-18-29(32(33,34)35)37-30(36-20)19-15-16-24-23-11-5-8-14-27(23)31(28(24)17-19)25-12-6-3-9-21(25)22-10-4-7-13-26(22)31/h3-18H,2H2,1H3
InChIKeyLUBOGRUDVGLXHL-UHFFFAOYSA-N
XLogP8.07
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-Methyl-3-(trifluoromethyl)phenyl)-6-propylpyrimidine-2-carbonitrile
CID 49862471
4-(2,3-dihydro-1H-inden-5-yl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 2823332
2,4-diphenyl-5H-indeno[1,2-d]pyrimidine
CID 1217408
2-[3-(2,6-Dimethyl-pyridin-4-yl)-phenyl]-4-trifluoromethyl-6-(4-trifluoromethyl-phenyl)-pyrimidine
CID 57468863
4,6-Di-p-tolyl-2-phenylpyrimidine
CID 15262345
4,5-Ditert-butyl-2-(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrimidine
CID 14691558
4-(4-Methylphenyl)-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 100981573
2-[4-(1,1-Difluoro-5-phenylpentyl)phenyl]-4,6-dimethylpyrimidine
CID 134954990
4-(4-Fluoro-2-methylphenyl)-2,6-diphenylpyrimidine
CID 138970566
4-(3-Methylphenyl)-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 154708155
4-(4-Methylphenyl)-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 154708170
4-Fluoro-2-(3-methylphenyl)-6-(4-methylphenyl)pyrimidine
CID 154722562

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(9,9'-spirobi[fluorene]-2-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-ethyl-2-(9,9'-spirobi[fluorene]-2-yl)-6-(trifluoromethyl)pyrimidine (CID 123237483) is 4-ethyl-2-(9,9'-spirobi[fluorene]-2-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-ethyl-2-(9,9'-spirobi[fluorene]-2-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-ethyl-2-(9,9'-spirobi[fluorene]-2-yl)-6-(trifluoromethyl)pyrimidine is CCc1cc(C(F)(F)F)nc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)n1.
What is the InChIKey of 4-ethyl-2-(9,9'-spirobi[fluorene]-2-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is LUBOGRUDVGLXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F3N2/c1-2-20-18-29(32(33,34)35)37-30(36-20)19-15-16-24-23-11-5-8-14-27(23)31(28(24)17-19)25-12-6-3-9-21(25)22-10-4-7-13-26(22)31/h3-18H,2H2,1H3.
What are the key properties of 4-ethyl-2-(9,9'-spirobi[fluorene]-2-yl)-6-(trifluoromethyl)pyrimidine?
4-ethyl-2-(9,9'-spirobi[fluorene]-2-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 490.53 g/mol, XLogP of 8.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(9,9'-spirobi[fluorene]-2-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 123237483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).