N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine;1,3-dichloro-5-methylbenzene

C22H21Cl3F3N3O — CID 91128996

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine;1,3-dichloro-5-methylbenzene
SMILESCCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1.Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H15ClF3N3O.C7H6Cl2/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19;1-5-2-6(8)4-7(9)3-5/h3-6,8,10H,2,7,9H2,1H3;2-4H,1H3/b21-14+;
InChIKeyDMJDLPVLYDSIIN-UNLLECTCSA-N
MW506.78 g/mol
LogP7.86
Rot. Bonds5

About N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine;1,3-dichloro-5-methylbenzene

N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine;1,3-dichloro-5-methylbenzene (PubChem CID 91128996) has the molecular formula C22H21Cl3F3N3O and a molecular weight of 506.78 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine;1,3-dichloro-5-methylbenzene.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine;1,3-dichloro-5-methylbenzene
PubChem CID91128996
Molecular FormulaC22H21Cl3F3N3O
Molecular Weight506.78 g/mol
Exact Mass505.07
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine;1,3-dichloro-5-methylbenzene
SMILESCCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1.Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H15ClF3N3O.C7H6Cl2/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19;1-5-2-6(8)4-7(9)3-5/h3-6,8,10H,2,7,9H2,1H3;2-4H,1H3/b21-14+;
InChIKeyDMJDLPVLYDSIIN-UNLLECTCSA-N
XLogP7.86
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 57.86
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine;1,3-dichloro-5-methylbenzene?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine;1,3-dichloro-5-methylbenzene (CID 91128996) is N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine;1,3-dichloro-5-methylbenzene.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine;1,3-dichloro-5-methylbenzene?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine;1,3-dichloro-5-methylbenzene is CCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1.Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine;1,3-dichloro-5-methylbenzene?
The InChIKey is DMJDLPVLYDSIIN-UNLLECTCSA-N. The full InChI is InChI=1S/C15H15ClF3N3O.C7H6Cl2/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19;1-5-2-6(8)4-7(9)3-5/h3-6,8,10H,2,7,9H2,1H3;2-4H,1H3/b21-14+;.
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine;1,3-dichloro-5-methylbenzene?
N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine;1,3-dichloro-5-methylbenzene has a molecular weight of 506.78 g/mol, XLogP of 7.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine;1,3-dichloro-5-methylbenzene is sourced from PubChem (CID 91128996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).