1,1,1-trifluoro-4-(furan-2-ylmethylamino)-2-(1-methylimidazol-2-yl)butan-2-ol

C13H16F3N3O2 — CID 71879712

IUPAC1,1,1-trifluoro-4-(furan-2-ylmethylamino)-2-(1-methylimidazol-2-yl)butan-2-ol
SMILESCn1ccnc1C(O)(CCNCc1ccco1)C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c1-19-7-6-18-11(19)12(20,13(14,15)16)4-5-17-9-10-3-2-8-21-10/h2-3,6-8,17,20H,4-5,9H2,1H3
InChIKeyTZCUGHDUFGKNST-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.94
Rot. Bonds6

About 1,1,1-trifluoro-4-(furan-2-ylmethylamino)-2-(1-methylimidazol-2-yl)butan-2-ol

1,1,1-trifluoro-4-(furan-2-ylmethylamino)-2-(1-methylimidazol-2-yl)butan-2-ol (PubChem CID 71879712) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(furan-2-ylmethylamino)-2-(1-methylimidazol-2-yl)butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(furan-2-ylmethylamino)-2-(1-methylimidazol-2-yl)butan-2-ol
PubChem CID71879712
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name1,1,1-trifluoro-4-(furan-2-ylmethylamino)-2-(1-methylimidazol-2-yl)butan-2-ol
SMILESCn1ccnc1C(O)(CCNCc1ccco1)C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c1-19-7-6-18-11(19)12(20,13(14,15)16)4-5-17-9-10-3-2-8-21-10/h2-3,6-8,17,20H,4-5,9H2,1H3
InChIKeyTZCUGHDUFGKNST-UHFFFAOYSA-N
XLogP1.94
TPSA63.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-4-(furan-2-ylmethylamino)-2-(1-methylimidazol-2-yl)butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(furan-2-ylmethylamino)-2-(1-methylimidazol-2-yl)butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(furan-2-ylmethylamino)-2-(1-methylimidazol-2-yl)butan-2-ol (CID 71879712) is 1,1,1-trifluoro-4-(furan-2-ylmethylamino)-2-(1-methylimidazol-2-yl)butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(furan-2-ylmethylamino)-2-(1-methylimidazol-2-yl)butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(furan-2-ylmethylamino)-2-(1-methylimidazol-2-yl)butan-2-ol is Cn1ccnc1C(O)(CCNCc1ccco1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(furan-2-ylmethylamino)-2-(1-methylimidazol-2-yl)butan-2-ol?
The InChIKey is TZCUGHDUFGKNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-19-7-6-18-11(19)12(20,13(14,15)16)4-5-17-9-10-3-2-8-21-10/h2-3,6-8,17,20H,4-5,9H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-(furan-2-ylmethylamino)-2-(1-methylimidazol-2-yl)butan-2-ol?
1,1,1-trifluoro-4-(furan-2-ylmethylamino)-2-(1-methylimidazol-2-yl)butan-2-ol has a molecular weight of 303.28 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(furan-2-ylmethylamino)-2-(1-methylimidazol-2-yl)butan-2-ol is sourced from PubChem (CID 71879712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).