3-phenyl-3-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-2-benzofuran-1-imine

C23H26F3NO — CID 102079282

IUPAC3-phenyl-3-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-2-benzofuran-1-imine
SMILESCC(C)(C)CC(C)(C)/N=C1\OC(c2ccccc2)(C(F)(F)F)c2ccccc21
InChIInChI=1S/C23H26F3NO/c1-20(2,3)15-21(4,5)27-19-17-13-9-10-14-18(17)22(28-19,23(24,25)26)16-11-7-6-8-12-16/h6-14H,15H2,1-5H3/b27-19-
InChIKeyCNFQJNQLVHBRHM-DIBXZPPDSA-N
MW389.46 g/mol
LogP6.48
Rot. Bonds3

About 3-phenyl-3-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-2-benzofuran-1-imine

3-phenyl-3-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-2-benzofuran-1-imine (PubChem CID 102079282) has the molecular formula C23H26F3NO and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-phenyl-3-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-2-benzofuran-1-imine.

Molecular Properties

Compound Name3-phenyl-3-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-2-benzofuran-1-imine
PubChem CID102079282
Molecular FormulaC23H26F3NO
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name3-phenyl-3-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-2-benzofuran-1-imine
SMILESCC(C)(C)CC(C)(C)/N=C1\OC(c2ccccc2)(C(F)(F)F)c2ccccc21
InChIInChI=1S/C23H26F3NO/c1-20(2,3)15-21(4,5)27-19-17-13-9-10-14-18(17)22(28-19,23(24,25)26)16-11-7-6-8-12-16/h6-14H,15H2,1-5H3/b27-19-
InChIKeyCNFQJNQLVHBRHM-DIBXZPPDSA-N
XLogP6.48
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-2-[2-phenyl-5-(trifluoromethyl)phenyl]-5H-1,3-oxazole
CID 70232877
3-[4-(trifluoromethyl)phenyl]-N-(2,4,4-trimethylpentan-2-yl)-3H-2-benzofuran-1-imine
CID 12153067
(2S)-2-methyl-2'-phenyl-2-(trifluoromethyl)spiro[1H-indene-3,5'-4H-1,3-oxazole]
CID 134954193
(5R)-5-(2,2-difluoroethyl)-2-(4-methylphenyl)-5-phenyl-4H-1,3-oxazole
CID 166448999
4,4-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]phenyl]-5H-1,3-oxazole
CID 11723460
2-[5-fluoro-2-(4-fluorophenyl)phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 14853352
2-[4-fluoro-2-[(2-methylphenyl)methyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 54011707
2-[4-fluoro-2-(2-phenylethyl)phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 54106369
2-(2-benzyl-3-fluorophenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 57237682
2-(4-tert-butylphenyl)-5-(fluoromethyl)-5-[(E)-2-phenylethenyl]-4H-1,3-oxazole
CID 117717429
3-phenyl-N-(2,4,4-trimethylpentan-2-yl)-3H-2-benzofuran-1-imine
CID 12153065
3-(2,4-dimethylphenyl)-N-(2,4,4-trimethylpentan-2-yl)-3H-2-benzofuran-1-imine
CID 12153069

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-2-benzofuran-1-imine?
The IUPAC name of 3-phenyl-3-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-2-benzofuran-1-imine (CID 102079282) is 3-phenyl-3-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-2-benzofuran-1-imine.
What is the SMILES notation for 3-phenyl-3-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-2-benzofuran-1-imine?
The canonical SMILES for 3-phenyl-3-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-2-benzofuran-1-imine is CC(C)(C)CC(C)(C)/N=C1\OC(c2ccccc2)(C(F)(F)F)c2ccccc21.
What is the InChIKey of 3-phenyl-3-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-2-benzofuran-1-imine?
The InChIKey is CNFQJNQLVHBRHM-DIBXZPPDSA-N. The full InChI is InChI=1S/C23H26F3NO/c1-20(2,3)15-21(4,5)27-19-17-13-9-10-14-18(17)22(28-19,23(24,25)26)16-11-7-6-8-12-16/h6-14H,15H2,1-5H3/b27-19-.
What are the key properties of 3-phenyl-3-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-2-benzofuran-1-imine?
3-phenyl-3-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-2-benzofuran-1-imine has a molecular weight of 389.46 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-2-benzofuran-1-imine is sourced from PubChem (CID 102079282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).