(E)-N'-amino-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enimidamide

C18H16Cl2F3N5 — CID 143191976

IUPAC(E)-N'-amino-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enimidamide
SMILES[H]/N=C(\C=C\C(N)=N\N)c1ccc(C(F)(F)F)cc1NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2F3N5/c19-12-3-1-10(14(20)8-12)9-27-16-7-11(18(21,22)23)2-4-13(16)15(24)5-6-17(25)28-26/h1-8,24,27H,9,26H2,(H2,25,28)/b6-5+,24-15+
InChIKeyHUUUSZNDIMSDET-QOZUZQNYSA-N
MW430.26 g/mol
LogP4.78
Rot. Bonds6

About (E)-N'-amino-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enimidamide

(E)-N'-amino-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enimidamide (PubChem CID 143191976) has the molecular formula C18H16Cl2F3N5 and a molecular weight of 430.26 g/mol. Its IUPAC name is (E)-N'-amino-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enimidamide.

Molecular Properties

Compound Name(E)-N'-amino-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enimidamide
PubChem CID143191976
Molecular FormulaC18H16Cl2F3N5
Molecular Weight430.26 g/mol
Exact Mass429.07
IUPAC Name(E)-N'-amino-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enimidamide
SMILES[H]/N=C(\C=C\C(N)=N\N)c1ccc(C(F)(F)F)cc1NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2F3N5/c19-12-3-1-10(14(20)8-12)9-27-16-7-11(18(21,22)23)2-4-13(16)15(24)5-6-17(25)28-26/h1-8,24,27H,9,26H2,(H2,25,28)/b6-5+,24-15+
InChIKeyHUUUSZNDIMSDET-QOZUZQNYSA-N
XLogP4.78
TPSA100.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enoate
CID 143192048
2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-2-iminoacetohydrazide
CID 143191952
methyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonylphenyl]-4-iminobut-2-enoate
CID 143192011
4-chloro-2-[[2-fluoro-5-(trifluoromethyl)anilino]methyl]phenol
CID 63463410
methyl 4-chloro-2-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43230186
2-chloro-N-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 43312527
2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide
CID 158087990
2-[2-[(2,4-dichlorophenyl)methylamino]-4-sulfanylphenyl]-2-iminoacetohydrazide
CID 143191965
2-[2-chloro-5-(trifluoromethyl)phenyl]ethanimidamide
CID 91755508
2,4-dichloro-N-[(2,4-dichlorophenyl)methyl]aniline
CID 13339999
2-[2-[(4-chloro-2-methylphenyl)methylamino]phenyl]-2-iminoacetaldehyde
CID 143179345
2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 115982770

Frequently Asked Questions

What is the IUPAC name of (E)-N'-amino-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enimidamide?
The IUPAC name of (E)-N'-amino-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enimidamide (CID 143191976) is (E)-N'-amino-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enimidamide.
What is the SMILES notation for (E)-N'-amino-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enimidamide?
The canonical SMILES for (E)-N'-amino-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enimidamide is [H]/N=C(\C=C\C(N)=N\N)c1ccc(C(F)(F)F)cc1NCc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-N'-amino-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enimidamide?
The InChIKey is HUUUSZNDIMSDET-QOZUZQNYSA-N. The full InChI is InChI=1S/C18H16Cl2F3N5/c19-12-3-1-10(14(20)8-12)9-27-16-7-11(18(21,22)23)2-4-13(16)15(24)5-6-17(25)28-26/h1-8,24,27H,9,26H2,(H2,25,28)/b6-5+,24-15+.
What are the key properties of (E)-N'-amino-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enimidamide?
(E)-N'-amino-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enimidamide has a molecular weight of 430.26 g/mol, XLogP of 4.78, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-amino-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enimidamide is sourced from PubChem (CID 143191976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).