2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl nitrate

C13H11F3N2O3S — CID 11461710

IUPAC2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C13H11F3N2O3S/c1-8-11(6-7-21-18(19)20)22-12(17-8)9-2-4-10(5-3-9)13(14,15)16/h2-5H,6-7H2,1H3
InChIKeyMJGMFTMUUVOLNW-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.89
Rot. Bonds5

About 2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl nitrate

2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl nitrate (PubChem CID 11461710) has the molecular formula C13H11F3N2O3S and a molecular weight of 332.30 g/mol. Its IUPAC name is 2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl nitrate
PubChem CID11461710
Molecular FormulaC13H11F3N2O3S
Molecular Weight332.30 g/mol
Exact Mass332.04
IUPAC Name2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C13H11F3N2O3S/c1-8-11(6-7-21-18(19)20)22-12(17-8)9-2-4-10(5-3-9)13(14,15)16/h2-5H,6-7H2,1H3
InChIKeyMJGMFTMUUVOLNW-UHFFFAOYSA-N
XLogP3.89
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl nitrate?
The IUPAC name of 2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl nitrate (CID 11461710) is 2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl nitrate.
What is the SMILES notation for 2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl nitrate?
The canonical SMILES for 2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl nitrate is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCO[N+](=O)[O-].
What is the InChIKey of 2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl nitrate?
The InChIKey is MJGMFTMUUVOLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3S/c1-8-11(6-7-21-18(19)20)22-12(17-8)9-2-4-10(5-3-9)13(14,15)16/h2-5H,6-7H2,1H3.
What are the key properties of 2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl nitrate?
2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl nitrate has a molecular weight of 332.30 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl nitrate is sourced from PubChem (CID 11461710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).