[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl] nitrate

C5H3F3N2O3S — CID 11287611

IUPAC[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl] nitrate
SMILESO=[N+]([O-])OC(c1nccs1)C(F)(F)F
InChIInChI=1S/C5H3F3N2O3S/c6-5(7,8)3(13-10(11)12)4-9-1-2-14-4/h1-3H
InChIKeyJDBQTJQIOQQCGB-UHFFFAOYSA-N
MW228.15 g/mol
LogP1.95
Rot. Bonds3

About [2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl] nitrate

[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl] nitrate (PubChem CID 11287611) has the molecular formula C5H3F3N2O3S and a molecular weight of 228.15 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl] nitrate.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl] nitrate
PubChem CID11287611
Molecular FormulaC5H3F3N2O3S
Molecular Weight228.15 g/mol
Exact Mass227.98
IUPAC Name[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl] nitrate
SMILESO=[N+]([O-])OC(c1nccs1)C(F)(F)F
InChIInChI=1S/C5H3F3N2O3S/c6-5(7,8)3(13-10(11)12)4-9-1-2-14-4/h1-3H
InChIKeyJDBQTJQIOQQCGB-UHFFFAOYSA-N
XLogP1.95
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.15
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1,1,1,3,3,3-Hexafluoro-2-(1,3-thiazol-2-yl)propan-2-ol
CID 12992808
2,2,2-Trifluoro-1-(1,3-thiazol-2-yl)ethan-1-ol
CID 50990575
CID 58450350
CID 58450350
2-Thiazolemethanol, alpha-(difluoromethyl)-
CID 67431895
2-(2,2,2-Trifluoro-1-methoxyethyl)-1,3-thiazole
CID 68216031
[2,2,2-Trifluoro-1-(1,3-thiazol-2-yl)ethyl] formate
CID 141345378
2-Fluoro-1-(1,3-thiazol-2-yl)ethan-1-ol
CID 165697449
2,2,2-Trifluoro-1-iodo-1-(1,3-thiazol-2-yl)ethanol
CID 170202793
(1R)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethan-1-ol
CID 95566105
(1S)-2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethan-1-ol
CID 95566106
1-(1,3-Thiazol-2-yl)ethyl trifluoromethanesulfonate
CID 102621429
2-Bromo-2,2-difluoro-1-(1,3-thiazol-2-yl)ethanol
CID 107140348

Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl] nitrate?
The IUPAC name of [2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl] nitrate (CID 11287611) is [2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl] nitrate.
What is the SMILES notation for [2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl] nitrate?
The canonical SMILES for [2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl] nitrate is O=[N+]([O-])OC(c1nccs1)C(F)(F)F.
What is the InChIKey of [2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl] nitrate?
The InChIKey is JDBQTJQIOQQCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O3S/c6-5(7,8)3(13-10(11)12)4-9-1-2-14-4/h1-3H.
What are the key properties of [2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl] nitrate?
[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl] nitrate has a molecular weight of 228.15 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl] nitrate is sourced from PubChem (CID 11287611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).