2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole

C32H24F6N2 — CID 139191468

IUPAC2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole
SMILESFC(F)(F)c1ccc(Cc2cc3ccccc3[nH]2)cc1.FC(F)(F)c1ccc(Cc2cc3ccccc3[nH]2)cc1
InChIInChI=1S/2C16H12F3N/c2*17-16(18,19)13-7-5-11(6-8-13)9-14-10-12-3-1-2-4-15(12)20-14/h2*1-8,10,20H,9H2
InChIKeyNNXWVRXROOQQNO-UHFFFAOYSA-N
MW550.55 g/mol
LogP9.56
Rot. Bonds4

About 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole

2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole (PubChem CID 139191468) has the molecular formula C32H24F6N2 and a molecular weight of 550.55 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole
PubChem CID139191468
Molecular FormulaC32H24F6N2
Molecular Weight550.55 g/mol
Exact Mass550.18
IUPAC Name2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole
SMILESFC(F)(F)c1ccc(Cc2cc3ccccc3[nH]2)cc1.FC(F)(F)c1ccc(Cc2cc3ccccc3[nH]2)cc1
InChIInChI=1S/2C16H12F3N/c2*17-16(18,19)13-7-5-11(6-8-13)9-14-10-12-3-1-2-4-15(12)20-14/h2*1-8,10,20H,9H2
InChIKeyNNXWVRXROOQQNO-UHFFFAOYSA-N
XLogP9.56
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.55
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole?
The IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole (CID 139191468) is 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole.
What is the SMILES notation for 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole?
The canonical SMILES for 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole is FC(F)(F)c1ccc(Cc2cc3ccccc3[nH]2)cc1.FC(F)(F)c1ccc(Cc2cc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole?
The InChIKey is NNXWVRXROOQQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H12F3N/c2*17-16(18,19)13-7-5-11(6-8-13)9-14-10-12-3-1-2-4-15(12)20-14/h2*1-8,10,20H,9H2.
What are the key properties of 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole?
2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole has a molecular weight of 550.55 g/mol, XLogP of 9.56, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole is sourced from PubChem (CID 139191468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).