1-N-[(4-chlorophenyl)methylidene]-3-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]propane-1,2,3-triimine;hydrochloride

C18H15Cl2F4N3 — CID 158187851

IUPAC1-N-[(4-chlorophenyl)methylidene]-3-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]propane-1,2,3-triimine;hydrochloride
SMILESCl.[H]/N=C(\C/N=C/c1ccc(Cl)cc1)C/N=C/c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C18H14ClF4N3.ClH/c19-15-5-1-12(2-6-15)8-25-10-16(24)11-26-9-13-3-4-14(7-17(13)20)18(21,22)23;/h1-9,24H,10-11H2;1H/b24-16+,25-8+,26-9+;
InChIKeyDCLQBBHHLLATTJ-DIJYKSJZSA-N
MW420.24 g/mol
LogP5.48
Rot. Bonds6

About 1-N-[(4-chlorophenyl)methylidene]-3-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]propane-1,2,3-triimine;hydrochloride

1-N-[(4-chlorophenyl)methylidene]-3-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]propane-1,2,3-triimine;hydrochloride (PubChem CID 158187851) has the molecular formula C18H15Cl2F4N3 and a molecular weight of 420.24 g/mol. Its IUPAC name is 1-N-[(4-chlorophenyl)methylidene]-3-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]propane-1,2,3-triimine;hydrochloride.

Molecular Properties

Compound Name1-N-[(4-chlorophenyl)methylidene]-3-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]propane-1,2,3-triimine;hydrochloride
PubChem CID158187851
Molecular FormulaC18H15Cl2F4N3
Molecular Weight420.24 g/mol
Exact Mass419.06
IUPAC Name1-N-[(4-chlorophenyl)methylidene]-3-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]propane-1,2,3-triimine;hydrochloride
SMILESCl.[H]/N=C(\C/N=C/c1ccc(Cl)cc1)C/N=C/c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C18H14ClF4N3.ClH/c19-15-5-1-12(2-6-15)8-25-10-16(24)11-26-9-13-3-4-14(7-17(13)20)18(21,22)23;/h1-9,24H,10-11H2;1H/b24-16+,25-8+,26-9+;
InChIKeyDCLQBBHHLLATTJ-DIJYKSJZSA-N
XLogP5.48
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.24
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(4-chlorophenyl)methylidene]-3-N-[1-[4-(trifluoromethyl)phenyl]ethylidene]propane-1,2,3-triimine;hydrochloride
CID 158782908
1-N-[(2-chlorophenyl)methylidene]-3-N-[(4-chlorophenyl)methylidene]propane-1,2,3-triimine
CID 159435601
2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide
CID 158087990
acetic acid;2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide
CID 161150838
(NZ)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 98115057
4-chloro-N-[[4-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5115489
4-chloro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 162650883
N-[(2-fluoro-4-methoxyphenyl)methylideneamino]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 54461831
(E)-N-[(E)-(4-butyl-2-fluorophenyl)methylideneamino]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 19368380
4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477046
2-fluoro-1-[(Z)-prop-1-enyl]-4-(trifluoromethyl)benzene
CID 156793075
3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 169463995

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-chlorophenyl)methylidene]-3-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]propane-1,2,3-triimine;hydrochloride?
The IUPAC name of 1-N-[(4-chlorophenyl)methylidene]-3-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]propane-1,2,3-triimine;hydrochloride (CID 158187851) is 1-N-[(4-chlorophenyl)methylidene]-3-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]propane-1,2,3-triimine;hydrochloride.
What is the SMILES notation for 1-N-[(4-chlorophenyl)methylidene]-3-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]propane-1,2,3-triimine;hydrochloride?
The canonical SMILES for 1-N-[(4-chlorophenyl)methylidene]-3-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]propane-1,2,3-triimine;hydrochloride is Cl.[H]/N=C(\C/N=C/c1ccc(Cl)cc1)C/N=C/c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 1-N-[(4-chlorophenyl)methylidene]-3-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]propane-1,2,3-triimine;hydrochloride?
The InChIKey is DCLQBBHHLLATTJ-DIJYKSJZSA-N. The full InChI is InChI=1S/C18H14ClF4N3.ClH/c19-15-5-1-12(2-6-15)8-25-10-16(24)11-26-9-13-3-4-14(7-17(13)20)18(21,22)23;/h1-9,24H,10-11H2;1H/b24-16+,25-8+,26-9+;.
What are the key properties of 1-N-[(4-chlorophenyl)methylidene]-3-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]propane-1,2,3-triimine;hydrochloride?
1-N-[(4-chlorophenyl)methylidene]-3-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]propane-1,2,3-triimine;hydrochloride has a molecular weight of 420.24 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-chlorophenyl)methylidene]-3-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]propane-1,2,3-triimine;hydrochloride is sourced from PubChem (CID 158187851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).