N-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride

C16H21ClF3N3O — CID 120869383

IUPACN-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(CC(C)c2ccc(C(F)(F)F)cc2)n1.Cl
InChIInChI=1S/C16H20F3N3O.ClH/c1-10(12-4-6-13(7-5-12)16(17,18)19)8-15-21-14(22-23-15)9-11(2)20-3;/h4-7,10-11,20H,8-9H2,1-3H3;1H
InChIKeyNIUKBQSTNJMTJI-UHFFFAOYSA-N
MW363.81 g/mol
LogP4.01
Rot. Bonds6

About N-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride

N-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (PubChem CID 120869383) has the molecular formula C16H21ClF3N3O and a molecular weight of 363.81 g/mol. Its IUPAC name is N-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
PubChem CID120869383
Molecular FormulaC16H21ClF3N3O
Molecular Weight363.81 g/mol
Exact Mass363.13
IUPAC NameN-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(CC(C)c2ccc(C(F)(F)F)cc2)n1.Cl
InChIInChI=1S/C16H20F3N3O.ClH/c1-10(12-4-6-13(7-5-12)16(17,18)19)8-15-21-14(22-23-15)9-11(2)20-3;/h4-7,10-11,20H,8-9H2,1-3H3;1H
InChIKeyNIUKBQSTNJMTJI-UHFFFAOYSA-N
XLogP4.01
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120866073
N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115079251
1-[5-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866605
N-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347519
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-N-methylpropan-2-amine;hydrochloride
CID 120866958
4-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104503214
1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115078997
[4-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120865692
N-methyl-1-[5-[(Z)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120869503
N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 65143603
4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104503164
N-methyl-1-[5-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120867345

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The IUPAC name of N-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (CID 120869383) is N-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.
What is the SMILES notation for N-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The canonical SMILES for N-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is CNC(C)Cc1noc(CC(C)c2ccc(C(F)(F)F)cc2)n1.Cl.
What is the InChIKey of N-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The InChIKey is NIUKBQSTNJMTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O.ClH/c1-10(12-4-6-13(7-5-12)16(17,18)19)8-15-21-14(22-23-15)9-11(2)20-3;/h4-7,10-11,20H,8-9H2,1-3H3;1H.
What are the key properties of N-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
N-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride has a molecular weight of 363.81 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is sourced from PubChem (CID 120869383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).