6-tert-butyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one

C22H18F3NO — CID 58320782

IUPAC6-tert-butyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one
SMILESCC(C)(C)c1ccc2c3c(cccc13)C(=O)N2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO/c1-21(2,3)17-11-12-18-19-15(17)5-4-6-16(19)20(27)26(18)14-9-7-13(8-10-14)22(23,24)25/h4-12H,1-3H3
InChIKeyYVFVLHOZBCVMOL-UHFFFAOYSA-N
MW369.39 g/mol
LogP6.45
Rot. Bonds1

About 6-tert-butyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one

6-tert-butyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one (PubChem CID 58320782) has the molecular formula C22H18F3NO and a molecular weight of 369.39 g/mol. Its IUPAC name is 6-tert-butyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-tert-butyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one
PubChem CID58320782
Molecular FormulaC22H18F3NO
Molecular Weight369.39 g/mol
Exact Mass369.13
IUPAC Name6-tert-butyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one
SMILESCC(C)(C)c1ccc2c3c(cccc13)C(=O)N2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO/c1-21(2,3)17-11-12-18-19-15(17)5-4-6-16(19)20(27)26(18)14-9-7-13(8-10-14)22(23,24)25/h4-12H,1-3H3
InChIKeyYVFVLHOZBCVMOL-UHFFFAOYSA-N
XLogP6.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.39
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one?
The IUPAC name of 6-tert-butyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one (CID 58320782) is 6-tert-butyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one.
What is the SMILES notation for 6-tert-butyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one?
The canonical SMILES for 6-tert-butyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one is CC(C)(C)c1ccc2c3c(cccc13)C(=O)N2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-tert-butyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one?
The InChIKey is YVFVLHOZBCVMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO/c1-21(2,3)17-11-12-18-19-15(17)5-4-6-16(19)20(27)26(18)14-9-7-13(8-10-14)22(23,24)25/h4-12H,1-3H3.
What are the key properties of 6-tert-butyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one?
6-tert-butyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one has a molecular weight of 369.39 g/mol, XLogP of 6.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one is sourced from PubChem (CID 58320782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).