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

C25H24F3N3O2 — CID 44524198

IUPACN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)NCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23N3.C2HF3O2/c1-16(2)24-15-17-10-12-18(13-11-17)19-6-5-7-20(14-19)23-25-21-8-3-4-9-22(21)26-23;3-2(4,5)1(6)7/h3-14,16,24H,15H2,1-2H3,(H,25,26);(H,6,7)
InChIKeyFJBQKPFCVPQSRJ-UHFFFAOYSA-N
MW455.48 g/mol
LogP6.03
Rot. Bonds5

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

N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 44524198) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid
PubChem CID44524198
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)NCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23N3.C2HF3O2/c1-16(2)24-15-17-10-12-18(13-11-17)19-6-5-7-20(14-19)23-25-21-8-3-4-9-22(21)26-23;3-2(4,5)1(6)7/h3-14,16,24H,15H2,1-2H3,(H,25,26);(H,6,7)
InChIKeyFJBQKPFCVPQSRJ-UHFFFAOYSA-N
XLogP6.03
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 56.03
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]propan-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid (CID 44524198) is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid is CC(C)NCc1ccc(-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]propan-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is FJBQKPFCVPQSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3.C2HF3O2/c1-16(2)24-15-17-10-12-18(13-11-17)19-6-5-7-20(14-19)23-25-21-8-3-4-9-22(21)26-23;3-2(4,5)1(6)7/h3-14,16,24H,15H2,1-2H3,(H,25,26);(H,6,7).
What are the key properties of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 455.48 g/mol, XLogP of 6.03, 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]propan-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).