1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(2-prop-2-ynoxyphenyl)methylamino]butan-2-ol

C18H20F3N3O2 — CID 119111962

IUPAC1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(2-prop-2-ynoxyphenyl)methylamino]butan-2-ol
SMILESC#CCOc1ccccc1CNCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C18H20F3N3O2/c1-3-12-26-15-7-5-4-6-14(15)13-22-9-8-17(25,18(19,20)21)16-23-10-11-24(16)2/h1,4-7,10-11,22,25H,8-9,12-13H2,2H3
InChIKeyZEPKVAAWYMTWCN-UHFFFAOYSA-N
MW367.37 g/mol
LogP2.36
Rot. Bonds8

About 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(2-prop-2-ynoxyphenyl)methylamino]butan-2-ol

1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(2-prop-2-ynoxyphenyl)methylamino]butan-2-ol (PubChem CID 119111962) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(2-prop-2-ynoxyphenyl)methylamino]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(2-prop-2-ynoxyphenyl)methylamino]butan-2-ol
PubChem CID119111962
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(2-prop-2-ynoxyphenyl)methylamino]butan-2-ol
SMILESC#CCOc1ccccc1CNCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C18H20F3N3O2/c1-3-12-26-15-7-5-4-6-14(15)13-22-9-8-17(25,18(19,20)21)16-23-10-11-24(16)2/h1,4-7,10-11,22,25H,8-9,12-13H2,2H3
InChIKeyZEPKVAAWYMTWCN-UHFFFAOYSA-N
XLogP2.36
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(2-prop-2-ynoxyphenyl)methylamino]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(2-prop-2-ynoxyphenyl)methylamino]butan-2-ol (CID 119111962) is 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(2-prop-2-ynoxyphenyl)methylamino]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(2-prop-2-ynoxyphenyl)methylamino]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(2-prop-2-ynoxyphenyl)methylamino]butan-2-ol is C#CCOc1ccccc1CNCCC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(2-prop-2-ynoxyphenyl)methylamino]butan-2-ol?
The InChIKey is ZEPKVAAWYMTWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-3-12-26-15-7-5-4-6-14(15)13-22-9-8-17(25,18(19,20)21)16-23-10-11-24(16)2/h1,4-7,10-11,22,25H,8-9,12-13H2,2H3.
What are the key properties of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(2-prop-2-ynoxyphenyl)methylamino]butan-2-ol?
1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(2-prop-2-ynoxyphenyl)methylamino]butan-2-ol has a molecular weight of 367.37 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(2-prop-2-ynoxyphenyl)methylamino]butan-2-ol is sourced from PubChem (CID 119111962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).