N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine

C14H16F3N3O2 — CID 120866073

IUPACN-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCNC(C)Cc1noc(COc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H16F3N3O2/c1-9(18-2)7-12-19-13(22-20-12)8-21-11-5-3-10(4-6-11)14(15,16)17/h3-6,9,18H,7-8H2,1-2H3
InChIKeyWPYUWBYIVDQRGA-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.82
Rot. Bonds6

About N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine

N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine (PubChem CID 120866073) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.29 g/mol. Its IUPAC name is N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine.

Molecular Properties

Compound NameN-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
PubChem CID120866073
Molecular FormulaC14H16F3N3O2
Molecular Weight315.29 g/mol
Exact Mass315.12
IUPAC NameN-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCNC(C)Cc1noc(COc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H16F3N3O2/c1-9(18-2)7-12-19-13(22-20-12)8-21-11-5-3-10(4-6-11)14(15,16)17/h3-6,9,18H,7-8H2,1-2H3
InChIKeyWPYUWBYIVDQRGA-UHFFFAOYSA-N
XLogP2.82
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120869383
1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868456
1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866771
1-[5-[(4-chloronaphthalen-1-yl)oxymethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120869078
N-methyl-1-[5-[4-(pyridin-4-ylmethoxy)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120869151
1-[4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 47019668
N-methyl-1-[5-[2-(4-methylsulfonylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120868199
N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115079251
1-[5-[2-(4-methoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866147
N-methyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63351995
1-[5-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866605
2-[4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]acetic acid
CID 43243859

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The IUPAC name of N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine (CID 120866073) is N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine.
What is the SMILES notation for N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The canonical SMILES for N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine is CNC(C)Cc1noc(COc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The InChIKey is WPYUWBYIVDQRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-9(18-2)7-12-19-13(22-20-12)8-21-11-5-3-10(4-6-11)14(15,16)17/h3-6,9,18H,7-8H2,1-2H3.
What are the key properties of N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine has a molecular weight of 315.29 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine is sourced from PubChem (CID 120866073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).