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

C16H19ClF3N3O — CID 120869503

IUPACN-methyl-1-[5-[(Z)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(/C=C(/C)c2cccc(C(F)(F)F)c2)n1.Cl
InChIInChI=1S/C16H18F3N3O.ClH/c1-10(12-5-4-6-13(9-12)16(17,18)19)7-15-21-14(22-23-15)8-11(2)20-3;/h4-7,9,11,20H,8H2,1-3H3;1H/b10-7-;
InChIKeyCZXNWQPKTZNMSM-VEZAGKLZSA-N
MW361.80 g/mol
LogP4.22
Rot. Bonds5

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

N-methyl-1-[5-[(Z)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (PubChem CID 120869503) has the molecular formula C16H19ClF3N3O and a molecular weight of 361.80 g/mol. Its IUPAC name is N-methyl-1-[5-[(Z)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[5-[(Z)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
PubChem CID120869503
Molecular FormulaC16H19ClF3N3O
Molecular Weight361.80 g/mol
Exact Mass361.12
IUPAC NameN-methyl-1-[5-[(Z)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(/C=C(/C)c2cccc(C(F)(F)F)c2)n1.Cl
InChIInChI=1S/C16H18F3N3O.ClH/c1-10(12-5-4-6-13(9-12)16(17,18)19)7-15-21-14(22-23-15)8-11(2)20-3;/h4-7,9,11,20H,8H2,1-3H3;1H/b10-7-;
InChIKeyCZXNWQPKTZNMSM-VEZAGKLZSA-N
XLogP4.22
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115079251
N-methyl-1-[5-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120867345
N-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347519
N-methyl-1-[5-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120868974
N-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120869383
1-[5-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120865089
[4-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120865692
1-[5-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866605
1-[5-[(E)-2-(2,5-dichlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865585
N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120866073
1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867848
N-methyl-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-amine
CID 63086320

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[(Z)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The IUPAC name of N-methyl-1-[5-[(Z)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (CID 120869503) is N-methyl-1-[5-[(Z)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.
What is the SMILES notation for N-methyl-1-[5-[(Z)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The canonical SMILES for N-methyl-1-[5-[(Z)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is CNC(C)Cc1noc(/C=C(/C)c2cccc(C(F)(F)F)c2)n1.Cl.
What is the InChIKey of N-methyl-1-[5-[(Z)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The InChIKey is CZXNWQPKTZNMSM-VEZAGKLZSA-N. The full InChI is InChI=1S/C16H18F3N3O.ClH/c1-10(12-5-4-6-13(9-12)16(17,18)19)7-15-21-14(22-23-15)8-11(2)20-3;/h4-7,9,11,20H,8H2,1-3H3;1H/b10-7-;.
What are the key properties of N-methyl-1-[5-[(Z)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
N-methyl-1-[5-[(Z)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride has a molecular weight of 361.80 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[(Z)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is sourced from PubChem (CID 120869503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).