1-(2-nitroimidazol-1-yl)-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-ol

C12H17F3N4O3 — CID 24821019

IUPAC1-(2-nitroimidazol-1-yl)-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1nccn1CC(O)CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N4O3/c13-12(14,15)9-1-4-17(5-2-9)7-10(20)8-18-6-3-16-11(18)19(21)22/h3,6,9-10,20H,1-2,4-5,7-8H2
InChIKeyBCXSQMROMJONIL-UHFFFAOYSA-N
MW322.29 g/mol
LogP1.43
Rot. Bonds5

About 1-(2-nitroimidazol-1-yl)-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-ol

1-(2-nitroimidazol-1-yl)-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-ol (PubChem CID 24821019) has the molecular formula C12H17F3N4O3 and a molecular weight of 322.29 g/mol. Its IUPAC name is 1-(2-nitroimidazol-1-yl)-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(2-nitroimidazol-1-yl)-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-ol
PubChem CID24821019
Molecular FormulaC12H17F3N4O3
Molecular Weight322.29 g/mol
Exact Mass322.13
IUPAC Name1-(2-nitroimidazol-1-yl)-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1nccn1CC(O)CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N4O3/c13-12(14,15)9-1-4-17(5-2-9)7-10(20)8-18-6-3-16-11(18)19(21)22/h3,6,9-10,20H,1-2,4-5,7-8H2
InChIKeyBCXSQMROMJONIL-UHFFFAOYSA-N
XLogP1.43
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitroimidazol-1-yl)-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-ol?
The IUPAC name of 1-(2-nitroimidazol-1-yl)-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-ol (CID 24821019) is 1-(2-nitroimidazol-1-yl)-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(2-nitroimidazol-1-yl)-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1-(2-nitroimidazol-1-yl)-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-ol is O=[N+]([O-])c1nccn1CC(O)CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-(2-nitroimidazol-1-yl)-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-ol?
The InChIKey is BCXSQMROMJONIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O3/c13-12(14,15)9-1-4-17(5-2-9)7-10(20)8-18-6-3-16-11(18)19(21)22/h3,6,9-10,20H,1-2,4-5,7-8H2.
What are the key properties of 1-(2-nitroimidazol-1-yl)-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-ol?
1-(2-nitroimidazol-1-yl)-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-ol has a molecular weight of 322.29 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitroimidazol-1-yl)-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 24821019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).