2-[[4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butylidene]amino]oxyethanamine;dihydrochloride

C16H21Cl2F3N4O — CID 73474165

IUPAC2-[[4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butylidene]amino]oxyethanamine;dihydrochloride
SMILESCl.Cl.NCCON=C(CCCn1ccnc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H19F3N4O.2ClH/c17-16(18,19)14-5-3-13(4-6-14)15(22-24-11-7-20)2-1-9-23-10-8-21-12-23;;/h3-6,8,10,12H,1-2,7,9,11,20H2;2*1H
InChIKeyPRHGWNDTAMQPTK-UHFFFAOYSA-N
MW413.27 g/mol
LogP3.91
Rot. Bonds8

About 2-[[4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butylidene]amino]oxyethanamine;dihydrochloride

2-[[4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butylidene]amino]oxyethanamine;dihydrochloride (PubChem CID 73474165) has the molecular formula C16H21Cl2F3N4O and a molecular weight of 413.27 g/mol. Its IUPAC name is 2-[[4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butylidene]amino]oxyethanamine;dihydrochloride.

Molecular Properties

Compound Name2-[[4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butylidene]amino]oxyethanamine;dihydrochloride
PubChem CID73474165
Molecular FormulaC16H21Cl2F3N4O
Molecular Weight413.27 g/mol
Exact Mass412.10
IUPAC Name2-[[4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butylidene]amino]oxyethanamine;dihydrochloride
SMILESCl.Cl.NCCON=C(CCCn1ccnc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H19F3N4O.2ClH/c17-16(18,19)14-5-3-13(4-6-14)15(22-24-11-7-20)2-1-9-23-10-8-21-12-23;;/h3-6,8,10,12H,1-2,7,9,11,20H2;2*1H
InChIKeyPRHGWNDTAMQPTK-UHFFFAOYSA-N
XLogP3.91
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 53.91
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-[(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
2-[[3-imidazol-1-yl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine
CID 54052375
4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 19078351
3-imidazol-1-yl-N-(2-thiomorpholin-1-ium-1-ylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-imine
CID 162540663
(5Z)-5-(2-aminoethoxyimino)-5-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 10313784
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
(Z)-but-2-enedioic acid;2-[(E)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 46781631
but-2-enedioic acid;2-[(E)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 172951143
3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 19864194

Frequently Asked Questions

What is the IUPAC name of 2-[[4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butylidene]amino]oxyethanamine;dihydrochloride?
The IUPAC name of 2-[[4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butylidene]amino]oxyethanamine;dihydrochloride (CID 73474165) is 2-[[4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butylidene]amino]oxyethanamine;dihydrochloride.
What is the SMILES notation for 2-[[4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butylidene]amino]oxyethanamine;dihydrochloride?
The canonical SMILES for 2-[[4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butylidene]amino]oxyethanamine;dihydrochloride is Cl.Cl.NCCON=C(CCCn1ccnc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butylidene]amino]oxyethanamine;dihydrochloride?
The InChIKey is PRHGWNDTAMQPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O.2ClH/c17-16(18,19)14-5-3-13(4-6-14)15(22-24-11-7-20)2-1-9-23-10-8-21-12-23;;/h3-6,8,10,12H,1-2,7,9,11,20H2;2*1H.
What are the key properties of 2-[[4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butylidene]amino]oxyethanamine;dihydrochloride?
2-[[4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butylidene]amino]oxyethanamine;dihydrochloride has a molecular weight of 413.27 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butylidene]amino]oxyethanamine;dihydrochloride is sourced from PubChem (CID 73474165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).