4-butyl-3-[4-(trifluoromethyl)phenyl]spiro[4H-1,2-oxazole-5,9'-fluorene]

C26H22F3NO — CID 102460003

IUPAC4-butyl-3-[4-(trifluoromethyl)phenyl]spiro[4H-1,2-oxazole-5,9'-fluorene]
SMILESCCCCC1C(c2ccc(C(F)(F)F)cc2)=NOC12c1ccccc1-c1ccccc12
InChIInChI=1S/C26H22F3NO/c1-2-3-10-23-24(17-13-15-18(16-14-17)26(27,28)29)30-31-25(23)21-11-6-4-8-19(21)20-9-5-7-12-22(20)25/h4-9,11-16,23H,2-3,10H2,1H3
InChIKeyATOADJGBHBWVNK-UHFFFAOYSA-N
MW421.46 g/mol
LogP7.17
Rot. Bonds4

About 4-butyl-3-[4-(trifluoromethyl)phenyl]spiro[4H-1,2-oxazole-5,9'-fluorene]

4-butyl-3-[4-(trifluoromethyl)phenyl]spiro[4H-1,2-oxazole-5,9'-fluorene] (PubChem CID 102460003) has the molecular formula C26H22F3NO and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-butyl-3-[4-(trifluoromethyl)phenyl]spiro[4H-1,2-oxazole-5,9'-fluorene].

Molecular Properties

Compound Name4-butyl-3-[4-(trifluoromethyl)phenyl]spiro[4H-1,2-oxazole-5,9'-fluorene]
PubChem CID102460003
Molecular FormulaC26H22F3NO
Molecular Weight421.46 g/mol
Exact Mass421.17
IUPAC Name4-butyl-3-[4-(trifluoromethyl)phenyl]spiro[4H-1,2-oxazole-5,9'-fluorene]
SMILESCCCCC1C(c2ccc(C(F)(F)F)cc2)=NOC12c1ccccc1-c1ccccc12
InChIInChI=1S/C26H22F3NO/c1-2-3-10-23-24(17-13-15-18(16-14-17)26(27,28)29)30-31-25(23)21-11-6-4-8-19(21)20-9-5-7-12-22(20)25/h4-9,11-16,23H,2-3,10H2,1H3
InChIKeyATOADJGBHBWVNK-UHFFFAOYSA-N
XLogP7.17
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-butyl-3-[4-(trifluoromethyl)phenyl]spiro[4H-1,2-oxazole-5,9'-fluorene] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[4-(trifluoromethyl)phenyl]spiro[4H-1,2-oxazole-5,9'-fluorene]?
The IUPAC name of 4-butyl-3-[4-(trifluoromethyl)phenyl]spiro[4H-1,2-oxazole-5,9'-fluorene] (CID 102460003) is 4-butyl-3-[4-(trifluoromethyl)phenyl]spiro[4H-1,2-oxazole-5,9'-fluorene].
What is the SMILES notation for 4-butyl-3-[4-(trifluoromethyl)phenyl]spiro[4H-1,2-oxazole-5,9'-fluorene]?
The canonical SMILES for 4-butyl-3-[4-(trifluoromethyl)phenyl]spiro[4H-1,2-oxazole-5,9'-fluorene] is CCCCC1C(c2ccc(C(F)(F)F)cc2)=NOC12c1ccccc1-c1ccccc12.
What is the InChIKey of 4-butyl-3-[4-(trifluoromethyl)phenyl]spiro[4H-1,2-oxazole-5,9'-fluorene]?
The InChIKey is ATOADJGBHBWVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO/c1-2-3-10-23-24(17-13-15-18(16-14-17)26(27,28)29)30-31-25(23)21-11-6-4-8-19(21)20-9-5-7-12-22(20)25/h4-9,11-16,23H,2-3,10H2,1H3.
What are the key properties of 4-butyl-3-[4-(trifluoromethyl)phenyl]spiro[4H-1,2-oxazole-5,9'-fluorene]?
4-butyl-3-[4-(trifluoromethyl)phenyl]spiro[4H-1,2-oxazole-5,9'-fluorene] has a molecular weight of 421.46 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[4-(trifluoromethyl)phenyl]spiro[4H-1,2-oxazole-5,9'-fluorene] is sourced from PubChem (CID 102460003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).