N-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-imine

C14H14F3N3O — CID 159614709

IUPACN-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-imine
SMILESC/N=C(\C)CCc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H14F3N3O/c1-9(18-2)3-4-10-5-7-11(8-6-10)12-19-13(21-20-12)14(15,16)17/h5-8H,3-4H2,1-2H3/b18-9+
InChIKeyMNDHUIYAVJWWED-GIJQJNRQSA-N
MW297.28 g/mol
LogP3.78
Rot. Bonds4

About N-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-imine

N-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-imine (PubChem CID 159614709) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is N-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-imine.

Molecular Properties

Compound NameN-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-imine
PubChem CID159614709
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC NameN-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-imine
SMILESC/N=C(\C)CCc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H14F3N3O/c1-9(18-2)3-4-10-5-7-11(8-6-10)12-19-13(21-20-12)14(15,16)17/h5-8H,3-4H2,1-2H3/b18-9+
InChIKeyMNDHUIYAVJWWED-GIJQJNRQSA-N
XLogP3.78
TPSA51.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanimine
CID 160536624
6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one
CID 147853907
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256
N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]hydroxylamine
CID 137313932
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
2-methyl-N-[2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]butanamide
CID 135326242
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
(Z)-1-morpholin-4-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanimine
CID 146253899
3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135370360
N-ethyl-2-oxo-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 137366881
[1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride
CID 142514896

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-imine?
The IUPAC name of N-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-imine (CID 159614709) is N-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-imine.
What is the SMILES notation for N-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-imine?
The canonical SMILES for N-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-imine is C/N=C(\C)CCc1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-imine?
The InChIKey is MNDHUIYAVJWWED-GIJQJNRQSA-N. The full InChI is InChI=1S/C14H14F3N3O/c1-9(18-2)3-4-10-5-7-11(8-6-10)12-19-13(21-20-12)14(15,16)17/h5-8H,3-4H2,1-2H3/b18-9+.
What are the key properties of N-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-imine?
N-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-imine has a molecular weight of 297.28 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-imine is sourced from PubChem (CID 159614709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).