N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-prop-2-ynoxyethanimine

C14H11ClFN3O — CID 13390646

IUPACN-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-prop-2-ynoxyethanimine
SMILESC#CCOC/C(=N\c1ccc(F)cc1Cl)n1ccnc1
InChIInChI=1S/C14H11ClFN3O/c1-2-7-20-9-14(19-6-5-17-10-19)18-13-4-3-11(16)8-12(13)15/h1,3-6,8,10H,7,9H2/b18-14+
InChIKeyAFWDPFQXNMMTQQ-NBVRZTHBSA-N
MW291.71 g/mol
LogP2.90
Rot. Bonds4

About N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-prop-2-ynoxyethanimine

N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-prop-2-ynoxyethanimine (PubChem CID 13390646) has the molecular formula C14H11ClFN3O and a molecular weight of 291.71 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-prop-2-ynoxyethanimine.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-prop-2-ynoxyethanimine
PubChem CID13390646
Molecular FormulaC14H11ClFN3O
Molecular Weight291.71 g/mol
Exact Mass291.06
IUPAC NameN-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-prop-2-ynoxyethanimine
SMILESC#CCOC/C(=N\c1ccc(F)cc1Cl)n1ccnc1
InChIInChI=1S/C14H11ClFN3O/c1-2-7-20-9-14(19-6-5-17-10-19)18-13-4-3-11(16)8-12(13)15/h1,3-6,8,10H,7,9H2/b18-14+
InChIKeyAFWDPFQXNMMTQQ-NBVRZTHBSA-N
XLogP2.90
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.71
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-prop-2-ynoxyethanimine?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-prop-2-ynoxyethanimine (CID 13390646) is N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-prop-2-ynoxyethanimine.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-prop-2-ynoxyethanimine?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-prop-2-ynoxyethanimine is C#CCOC/C(=N\c1ccc(F)cc1Cl)n1ccnc1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-prop-2-ynoxyethanimine?
The InChIKey is AFWDPFQXNMMTQQ-NBVRZTHBSA-N. The full InChI is InChI=1S/C14H11ClFN3O/c1-2-7-20-9-14(19-6-5-17-10-19)18-13-4-3-11(16)8-12(13)15/h1,3-6,8,10H,7,9H2/b18-14+.
What are the key properties of N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-prop-2-ynoxyethanimine?
N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-prop-2-ynoxyethanimine has a molecular weight of 291.71 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-prop-2-ynoxyethanimine is sourced from PubChem (CID 13390646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).