1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol

C9H9F6N3O4 — CID 21111679

IUPAC1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1nccn1CC(O)COC(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C9H9F6N3O4/c10-6(11)8(12,9(13,14)15)22-4-5(19)3-17-2-1-16-7(17)18(20)21/h1-2,5-6,19H,3-4H2
InChIKeyAPCUCTKVKGOQRK-UHFFFAOYSA-N
MW337.18 g/mol
LogP1.66
Rot. Bonds7

About 1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol

1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol (PubChem CID 21111679) has the molecular formula C9H9F6N3O4 and a molecular weight of 337.18 g/mol. Its IUPAC name is 1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol
PubChem CID21111679
Molecular FormulaC9H9F6N3O4
Molecular Weight337.18 g/mol
Exact Mass337.05
IUPAC Name1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1nccn1CC(O)COC(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C9H9F6N3O4/c10-6(11)8(12,9(13,14)15)22-4-5(19)3-17-2-1-16-7(17)18(20)21/h1-2,5-6,19H,3-4H2
InChIKeyAPCUCTKVKGOQRK-UHFFFAOYSA-N
XLogP1.66
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 51.66
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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Related Compounds

(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol
CID 76966824
1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol
CID 23275096
(2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 54146711
tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
CID 18929152
1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 14621580
1-ethyl-2-nitroimidazole
CID 19802537
1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride
CID 14621569
(E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide
CID 102361036
2,2-difluoro-3-(2-nitroimidazol-1-yl)propan-1-ol
CID 14853144
1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 59559006
1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 14373354
1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 24822094

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol (CID 21111679) is 1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol is O=[N+]([O-])c1nccn1CC(O)COC(F)(C(F)F)C(F)(F)F.
What is the InChIKey of 1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is APCUCTKVKGOQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F6N3O4/c10-6(11)8(12,9(13,14)15)22-4-5(19)3-17-2-1-16-7(17)18(20)21/h1-2,5-6,19H,3-4H2.
What are the key properties of 1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol?
1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 337.18 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 21111679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).