(5-methyl-1,2-oxazol-3-yl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium

C8H12F3N2O2+ — CID 7221664

IUPAC(5-methyl-1,2-oxazol-3-yl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium
SMILESCc1cc(C[NH2+]C[C@H](O)C(F)(F)F)no1
InChIInChI=1S/C8H11F3N2O2/c1-5-2-6(13-15-5)3-12-4-7(14)8(9,10)11/h2,7,12,14H,3-4H2,1H3/p+1/t7-/m0/s1
InChIKeyPFGYVCNVXKRYLH-ZETCQYMHSA-O
MW225.19 g/mol
LogP-0.03
Rot. Bonds4

About (5-methyl-1,2-oxazol-3-yl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium

(5-methyl-1,2-oxazol-3-yl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium (PubChem CID 7221664) has the molecular formula C8H12F3N2O2+ and a molecular weight of 225.19 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium
PubChem CID7221664
Molecular FormulaC8H12F3N2O2+
Molecular Weight225.19 g/mol
Exact Mass225.08
IUPAC Name(5-methyl-1,2-oxazol-3-yl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium
SMILESCc1cc(C[NH2+]C[C@H](O)C(F)(F)F)no1
InChIInChI=1S/C8H11F3N2O2/c1-5-2-6(13-15-5)3-12-4-7(14)8(9,10)11/h2,7,12,14H,3-4H2,1H3/p+1/t7-/m0/s1
InChIKeyPFGYVCNVXKRYLH-ZETCQYMHSA-O
XLogP-0.03
TPSA62.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium (CID 7221664) is (5-methyl-1,2-oxazol-3-yl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium is Cc1cc(C[NH2+]C[C@H](O)C(F)(F)F)no1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
The InChIKey is PFGYVCNVXKRYLH-ZETCQYMHSA-O. The full InChI is InChI=1S/C8H11F3N2O2/c1-5-2-6(13-15-5)3-12-4-7(14)8(9,10)11/h2,7,12,14H,3-4H2,1H3/p+1/t7-/m0/s1.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
(5-methyl-1,2-oxazol-3-yl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium has a molecular weight of 225.19 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium is sourced from PubChem (CID 7221664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).