N-[[5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]methyl]propan-1-amine

C9H13F3N2O — CID 65183845

IUPACN-[[5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(CC(F)(F)F)o1
InChIInChI=1S/C9H13F3N2O/c1-2-3-13-6-8-14-5-7(15-8)4-9(10,11)12/h5,13H,2-4,6H2,1H3
InChIKeyOHERKIHUHGLTFP-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.28
Rot. Bonds5

About N-[[5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]methyl]propan-1-amine

N-[[5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]methyl]propan-1-amine (PubChem CID 65183845) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is N-[[5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
PubChem CID65183845
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC NameN-[[5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(CC(F)(F)F)o1
InChIInChI=1S/C9H13F3N2O/c1-2-3-13-6-8-14-5-7(15-8)4-9(10,11)12/h5,13H,2-4,6H2,1H3
InChIKeyOHERKIHUHGLTFP-UHFFFAOYSA-N
XLogP2.28
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-Ethyl-2-methyloxazole
CID 528407
N-{[5-(propan-2-yl)-1,3-oxazol-2-yl]methyl}-N-(pyrrolidin-3-yl)acetamide
CID 71873201
(5-Methyl-1,3-Oxazol-2-Yl)Methanamine
CID 24254960
1-(5-Methyl-1,3-oxazol-2-yl)ethan-1-amine
CID 24255020
[5-(Propan-2-yl)-1,3-oxazol-2-yl]methanamine
CID 54594018
(5-Ethyl-1,3-oxazol-2-yl)methanamine
CID 65180193
(5-Methyl-1,3-oxazol-2-yl)methanamine hydrochloride
CID 134129825
2,5-Diethyloxazole
CID 3016237
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-N-(pyrrolidin-3-yl)acetamide hydrochloride
CID 71756632
2-(2-Methyl-1,3-oxazol-5-yl)ethan-1-amine dihydrochloride
CID 137964433
2,2,2-Trifluoro-1-(5-methyloxazol-2-yl)ethan-1-aminium chloride
CID 168474941
1-(5-Ethyloxazol-2-yl)-2,2,2-trifluoroethan-1-one
CID 168474942

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]methyl]propan-1-amine (CID 65183845) is N-[[5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]methyl]propan-1-amine is CCCNCc1ncc(CC(F)(F)F)o1.
What is the InChIKey of N-[[5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
The InChIKey is OHERKIHUHGLTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-2-3-13-6-8-14-5-7(15-8)4-9(10,11)12/h5,13H,2-4,6H2,1H3.
What are the key properties of N-[[5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
N-[[5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]methyl]propan-1-amine has a molecular weight of 222.21 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 65183845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).