2-[[3-imidazol-1-yl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine

C15H17F3N4O — CID 54052375

IUPAC2-[[3-imidazol-1-yl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine
SMILESNCCON=C(CCn1ccnc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N4O/c16-15(17,18)13-3-1-2-12(10-13)14(21-23-9-5-19)4-7-22-8-6-20-11-22/h1-3,6,8,10-11H,4-5,7,9,19H2
InChIKeyLTVFJQARCDULAL-UHFFFAOYSA-N
MW326.32 g/mol
LogP2.67
Rot. Bonds7

About 2-[[3-imidazol-1-yl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine

2-[[3-imidazol-1-yl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine (PubChem CID 54052375) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is 2-[[3-imidazol-1-yl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine.

Molecular Properties

Compound Name2-[[3-imidazol-1-yl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine
PubChem CID54052375
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Name2-[[3-imidazol-1-yl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine
SMILESNCCON=C(CCn1ccnc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N4O/c16-15(17,18)13-3-1-2-12(10-13)14(21-23-9-5-19)4-7-22-8-6-20-11-22/h1-3,6,8,10-11H,4-5,7,9,19H2
InChIKeyLTVFJQARCDULAL-UHFFFAOYSA-N
XLogP2.67
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[3-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine
CID 21467438
2-[[4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butylidene]amino]oxyethanamine;dihydrochloride
CID 73474165
2-[(4-imidazol-1-yl-1-phenylbutylidene)amino]oxyethanamine;dihydrochloride
CID 73474169
2-[(E)-[1-(4-fluorophenyl)-4-imidazol-1-ylbutylidene]amino]oxyethanamine;dihydrochloride
CID 19078329
3-imidazol-1-yl-N-(2-thiomorpholin-1-ium-1-ylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-imine
CID 162540663
N-(2-aminoethoxy)-5-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]pent-1-en-1-amine
CID 57142142
4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 19078351
(Z)-N-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-[3-(trifluoromethyl)phenyl]ethanimine
CID 175955178
[(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate
CID 164575855
1-imidazol-1-yl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 54162166
(5Z)-5-(2-aminoethoxyimino)-5-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 10313784
(3S,5R)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129471341

Frequently Asked Questions

What is the IUPAC name of 2-[[3-imidazol-1-yl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine?
The IUPAC name of 2-[[3-imidazol-1-yl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine (CID 54052375) is 2-[[3-imidazol-1-yl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine.
What is the SMILES notation for 2-[[3-imidazol-1-yl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine?
The canonical SMILES for 2-[[3-imidazol-1-yl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine is NCCON=C(CCn1ccnc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3-imidazol-1-yl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine?
The InChIKey is LTVFJQARCDULAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O/c16-15(17,18)13-3-1-2-12(10-13)14(21-23-9-5-19)4-7-22-8-6-20-11-22/h1-3,6,8,10-11H,4-5,7,9,19H2.
What are the key properties of 2-[[3-imidazol-1-yl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine?
2-[[3-imidazol-1-yl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine has a molecular weight of 326.32 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-imidazol-1-yl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine is sourced from PubChem (CID 54052375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).