2-[(E)-[3-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine

C15H17F3N4O — CID 21467438

IUPAC2-[(E)-[3-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine
SMILESNCCO/N=C(\CCn1ccnc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3N4O/c16-15(17,18)13-3-1-12(2-4-13)14(21-23-10-6-19)5-8-22-9-7-20-11-22/h1-4,7,9,11H,5-6,8,10,19H2/b21-14+
InChIKeyPJQHGVRTVASOOW-KGENOOAVSA-N
MW326.32 g/mol
LogP2.67
Rot. Bonds7

About 2-[(E)-[3-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine

2-[(E)-[3-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine (PubChem CID 21467438) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is 2-[(E)-[3-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine.

Molecular Properties

Compound Name2-[(E)-[3-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine
PubChem CID21467438
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Name2-[(E)-[3-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine
SMILESNCCO/N=C(\CCn1ccnc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3N4O/c16-15(17,18)13-3-1-12(2-4-13)14(21-23-10-6-19)5-8-22-9-7-20-11-22/h1-4,7,9,11H,5-6,8,10,19H2/b21-14+
InChIKeyPJQHGVRTVASOOW-KGENOOAVSA-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-[[4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butylidene]amino]oxyethanamine;dihydrochloride
CID 73474165
2-[[3-imidazol-1-yl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine
CID 54052375
3-imidazol-1-yl-N-(2-thiomorpholin-1-ium-1-ylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-imine
CID 162540663
2-[(E)-[1-(4-fluorophenyl)-4-imidazol-1-ylbutylidene]amino]oxyethanamine;dihydrochloride
CID 19078329
2-[(4-imidazol-1-yl-1-phenylbutylidene)amino]oxyethanamine;dihydrochloride
CID 73474169
(5Z)-5-(2-aminoethoxyimino)-5-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 10313784
4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 19078351
N-(2-aminoethoxy)-5-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]pent-1-en-1-amine
CID 57142142
2-[(Z)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 131708504
but-2-enedioic acid;2-[(E)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 172951143
(Z)-but-2-enedioic acid;2-[(E)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 46781631
2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60658022

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine?
The IUPAC name of 2-[(E)-[3-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine (CID 21467438) is 2-[(E)-[3-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine.
What is the SMILES notation for 2-[(E)-[3-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine?
The canonical SMILES for 2-[(E)-[3-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine is NCCO/N=C(\CCn1ccnc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(E)-[3-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine?
The InChIKey is PJQHGVRTVASOOW-KGENOOAVSA-N. The full InChI is InChI=1S/C15H17F3N4O/c16-15(17,18)13-3-1-12(2-4-13)14(21-23-10-6-19)5-8-22-9-7-20-11-22/h1-4,7,9,11H,5-6,8,10,19H2/b21-14+.
What are the key properties of 2-[(E)-[3-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine?
2-[(E)-[3-imidazol-1-yl-1-[4-(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-[(E)-[3-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine is sourced from PubChem (CID 21467438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).