1-benzyl-3-[4-(trifluoromethoxy)phenyl]indole

C22H16F3NO — CID 70702179

IUPAC1-benzyl-3-[4-(trifluoromethoxy)phenyl]indole
SMILESFC(F)(F)Oc1ccc(-c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C22H16F3NO/c23-22(24,25)27-18-12-10-17(11-13-18)20-15-26(14-16-6-2-1-3-7-16)21-9-5-4-8-19(20)21/h1-13,15H,14H2
InChIKeyLEFUASPXQWQCNX-UHFFFAOYSA-N
MW367.37 g/mol
LogP6.26
Rot. Bonds4

About 1-benzyl-3-[4-(trifluoromethoxy)phenyl]indole

1-benzyl-3-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 70702179) has the molecular formula C22H16F3NO and a molecular weight of 367.37 g/mol. Its IUPAC name is 1-benzyl-3-[4-(trifluoromethoxy)phenyl]indole.

Molecular Properties

Compound Name1-benzyl-3-[4-(trifluoromethoxy)phenyl]indole
PubChem CID70702179
Molecular FormulaC22H16F3NO
Molecular Weight367.37 g/mol
Exact Mass367.12
IUPAC Name1-benzyl-3-[4-(trifluoromethoxy)phenyl]indole
SMILESFC(F)(F)Oc1ccc(-c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C22H16F3NO/c23-22(24,25)27-18-12-10-17(11-13-18)20-15-26(14-16-6-2-1-3-7-16)21-9-5-4-8-19(20)21/h1-13,15H,14H2
InChIKeyLEFUASPXQWQCNX-UHFFFAOYSA-N
XLogP6.26
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.37
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(trifluoromethoxy)phenyl]indole?
The IUPAC name of 1-benzyl-3-[4-(trifluoromethoxy)phenyl]indole (CID 70702179) is 1-benzyl-3-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 1-benzyl-3-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 1-benzyl-3-[4-(trifluoromethoxy)phenyl]indole is FC(F)(F)Oc1ccc(-c2cn(Cc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 1-benzyl-3-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is LEFUASPXQWQCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO/c23-22(24,25)27-18-12-10-17(11-13-18)20-15-26(14-16-6-2-1-3-7-16)21-9-5-4-8-19(20)21/h1-13,15H,14H2.
What are the key properties of 1-benzyl-3-[4-(trifluoromethoxy)phenyl]indole?
1-benzyl-3-[4-(trifluoromethoxy)phenyl]indole has a molecular weight of 367.37 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(trifluoromethoxy)phenyl]indole is sourced from PubChem (CID 70702179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).