N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

C13H20F3N3O — CID 60856315

IUPACN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCc1noc(C)c1CNCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H20F3N3O/c1-9-12(10(2)20-18-9)6-17-5-11-3-4-19(7-11)8-13(14,15)16/h11,17H,3-8H2,1-2H3
InChIKeyOZTVATJLGAKSPD-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.27
Rot. Bonds5

About N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 60856315) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID60856315
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCc1noc(C)c1CNCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H20F3N3O/c1-9-12(10(2)20-18-9)6-17-5-11-3-4-19(7-11)8-13(14,15)16/h11,17H,3-8H2,1-2H3
InChIKeyOZTVATJLGAKSPD-UHFFFAOYSA-N
XLogP2.27
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-4-isoxazolecarboxamide
CID 2225560
1-[(Dimethyl-1,2-oxazol-4-yl)methyl]piperazine
CID 2772401
[(2S,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methanamine
CID 119030852
N,3,5-Trimethyl-4-isoxazolemethanamine
CID 23006353
1-((Dimethyl-1,2-oxazol-4-yl)methyl)piperazine dihydrochloride
CID 42933684
Methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-methylpentanoate
CID 71855505
N'-{(3S*,4R*)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylsulfamide
CID 72936150
4-(((3AR,6aS)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)methyl)-3,5-dimethylisoxazole
CID 97053909
4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97377666
3,5-Dimethyl-4-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazole
CID 2241068
3-Ethyl-5-methyl-4-(pyrrolidin-2-yl)-1,2-oxazole
CID 25248268
N-[(dimethyl-1,2-oxazol-4-yl)methyl]cyclopropanamine
CID 28780690

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 60856315) is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is Cc1noc(C)c1CNCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is OZTVATJLGAKSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-9-12(10(2)20-18-9)6-17-5-11-3-4-19(7-11)8-13(14,15)16/h11,17H,3-8H2,1-2H3.
What are the key properties of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 291.32 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 60856315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).