1-benzyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine

C21H19F3N2 — CID 53322759

IUPAC1-benzyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine
SMILESFC(F)(F)c1ccc(-c2cn(Cc3ccccc3)c3c2CNCC3)cc1
InChIInChI=1S/C21H19F3N2/c22-21(23,24)17-8-6-16(7-9-17)19-14-26(13-15-4-2-1-3-5-15)20-10-11-25-12-18(19)20/h1-9,14,25H,10-13H2
InChIKeyKITFKDHTXXEJFK-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.87
Rot. Bonds3

About 1-benzyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine

1-benzyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine (PubChem CID 53322759) has the molecular formula C21H19F3N2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-benzyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name1-benzyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine
PubChem CID53322759
Molecular FormulaC21H19F3N2
Molecular Weight356.39 g/mol
Exact Mass356.15
IUPAC Name1-benzyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine
SMILESFC(F)(F)c1ccc(-c2cn(Cc3ccccc3)c3c2CNCC3)cc1
InChIInChI=1S/C21H19F3N2/c22-21(23,24)17-8-6-16(7-9-17)19-14-26(13-15-4-2-1-3-5-15)20-10-11-25-12-18(19)20/h1-9,14,25H,10-13H2
InChIKeyKITFKDHTXXEJFK-UHFFFAOYSA-N
XLogP4.87
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine?
The IUPAC name of 1-benzyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine (CID 53322759) is 1-benzyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine.
What is the SMILES notation for 1-benzyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine?
The canonical SMILES for 1-benzyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine is FC(F)(F)c1ccc(-c2cn(Cc3ccccc3)c3c2CNCC3)cc1.
What is the InChIKey of 1-benzyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine?
The InChIKey is KITFKDHTXXEJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2/c22-21(23,24)17-8-6-16(7-9-17)19-14-26(13-15-4-2-1-3-5-15)20-10-11-25-12-18(19)20/h1-9,14,25H,10-13H2.
What are the key properties of 1-benzyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine?
1-benzyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine has a molecular weight of 356.39 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine is sourced from PubChem (CID 53322759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).