N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid

C24H22F3N3O2 — CID 44524234

IUPACN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCCNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N3.C2HF3O2/c1-2-23-15-16-10-12-17(13-11-16)18-6-5-7-19(14-18)22-24-20-8-3-4-9-21(20)25-22;3-2(4,5)1(6)7/h3-14,23H,2,15H2,1H3,(H,24,25);(H,6,7)
InChIKeyZEKPSRCMSHCIDC-UHFFFAOYSA-N
MW441.45 g/mol
LogP5.64
Rot. Bonds5

About N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid

N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524234) has the molecular formula C24H22F3N3O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID44524234
Molecular FormulaC24H22F3N3O2
Molecular Weight441.45 g/mol
Exact Mass441.17
IUPAC NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCCNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N3.C2HF3O2/c1-2-23-15-16-10-12-17(13-11-16)18-6-5-7-19(14-18)22-24-20-8-3-4-9-21(20)25-22;3-2(4,5)1(6)7/h3-14,23H,2,15H2,1H3,(H,24,25);(H,6,7)
InChIKeyZEKPSRCMSHCIDC-UHFFFAOYSA-N
XLogP5.64
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid (CID 44524234) is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid is CCNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is ZEKPSRCMSHCIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3.C2HF3O2/c1-2-23-15-16-10-12-17(13-11-16)18-6-5-7-19(14-18)22-24-20-8-3-4-9-21(20)25-22;3-2(4,5)1(6)7/h3-14,23H,2,15H2,1H3,(H,24,25);(H,6,7).
What are the key properties of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 441.45 g/mol, XLogP of 5.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).