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

C12H20F3N3O — CID 62426085

IUPACN-[[5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(CN(CC)CC(F)(F)F)on1
InChIInChI=1S/C12H20F3N3O/c1-3-5-16-7-10-6-11(19-17-10)8-18(4-2)9-12(13,14)15/h6,16H,3-5,7-9H2,1-2H3
InChIKeyPTOKGKNWQAEWMH-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.56
Rot. Bonds8

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

N-[[5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine (PubChem CID 62426085) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[[5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine
PubChem CID62426085
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC NameN-[[5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(CN(CC)CC(F)(F)F)on1
InChIInChI=1S/C12H20F3N3O/c1-3-5-16-7-10-6-11(19-17-10)8-18(4-2)9-12(13,14)15/h6,16H,3-5,7-9H2,1-2H3
InChIKeyPTOKGKNWQAEWMH-UHFFFAOYSA-N
XLogP2.56
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]propan-2-amine
CID 62426086
N-[[5-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine
CID 62463826
N-[[5-[[bis(2-methoxyethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine
CID 62462478
N,N-dimethyl-N'-(2-methylpropyl)-N'-[[3-(propylaminomethyl)-1,2-oxazol-5-yl]methyl]ethane-1,2-diamine
CID 62426996
N-methyl-N-[[3-(propylaminomethyl)-1,2-oxazol-5-yl]methyl]pentan-3-amine
CID 62431740
N-ethyl-N-[[3-(ethylaminomethyl)-1,2-oxazol-5-yl]methyl]-2-methylprop-2-en-1-amine
CID 62417271
3-fluoro-N-methyl-N-[[3-(propylaminomethyl)-1,2-oxazol-5-yl]methyl]aniline
CID 62461087
N-[[5-[[methyl(oxan-2-ylmethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine
CID 62430126
N-[[5-(diethylaminomethyl)-1,2-oxazol-3-yl]methyl]cyclopropanamine
CID 62439222
N-[[5-(prop-2-enoxymethyl)-1,2-oxazol-3-yl]methyl]propan-1-amine
CID 62442650
N,N,2-trimethyl-1-[[3-(propylaminomethyl)-1,2-oxazol-5-yl]methoxy]propan-2-amine
CID 79679045
N-[[3-(ethylaminomethyl)-1,2-oxazol-5-yl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 62427668

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine (CID 62426085) is N-[[5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine is CCCNCc1cc(CN(CC)CC(F)(F)F)on1.
What is the InChIKey of N-[[5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine?
The InChIKey is PTOKGKNWQAEWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-3-5-16-7-10-6-11(19-17-10)8-18(4-2)9-12(13,14)15/h6,16H,3-5,7-9H2,1-2H3.
What are the key properties of N-[[5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine?
N-[[5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine has a molecular weight of 279.31 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 62426085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).