3-(1H-imidazol-5-yl)propan-1-amine;bis(2,2,2-trifluoroacetic acid)

C10H13F6N3O4 — CID 86659210

IUPAC3-(1H-imidazol-5-yl)propan-1-amine;bis(2,2,2-trifluoroacetic acid)
SMILESNCCCc1cnc[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11N3.2C2HF3O2/c7-3-1-2-6-4-8-5-9-6;2*3-2(4,5)1(6)7/h4-5H,1-3,7H2,(H,8,9);2*(H,6,7)
InChIKeyMWGXBNQATXEQSB-UHFFFAOYSA-N
MW353.22 g/mol
LogP1.57
Rot. Bonds3

About 3-(1H-imidazol-5-yl)propan-1-amine;bis(2,2,2-trifluoroacetic acid)

3-(1H-imidazol-5-yl)propan-1-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86659210) has the molecular formula C10H13F6N3O4 and a molecular weight of 353.22 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propan-1-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propan-1-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID86659210
Molecular FormulaC10H13F6N3O4
Molecular Weight353.22 g/mol
Exact Mass353.08
IUPAC Name3-(1H-imidazol-5-yl)propan-1-amine;bis(2,2,2-trifluoroacetic acid)
SMILESNCCCc1cnc[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11N3.2C2HF3O2/c7-3-1-2-6-4-8-5-9-6;2*3-2(4,5)1(6)7/h4-5H,1-3,7H2,(H,8,9);2*(H,6,7)
InChIKeyMWGXBNQATXEQSB-UHFFFAOYSA-N
XLogP1.57
TPSA129.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propan-1-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(1H-imidazol-5-yl)propan-1-amine;bis(2,2,2-trifluoroacetic acid) (CID 86659210) is 3-(1H-imidazol-5-yl)propan-1-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(1H-imidazol-5-yl)propan-1-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(1H-imidazol-5-yl)propan-1-amine;bis(2,2,2-trifluoroacetic acid) is NCCCc1cnc[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1H-imidazol-5-yl)propan-1-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MWGXBNQATXEQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3.2C2HF3O2/c7-3-1-2-6-4-8-5-9-6;2*3-2(4,5)1(6)7/h4-5H,1-3,7H2,(H,8,9);2*(H,6,7).
What are the key properties of 3-(1H-imidazol-5-yl)propan-1-amine;bis(2,2,2-trifluoroacetic acid)?
3-(1H-imidazol-5-yl)propan-1-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 353.22 g/mol, XLogP of 1.57, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propan-1-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86659210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).