N'-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide

C19H16Cl2F3N3 — CID 134217876

IUPACN'-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide
SMILESC/C(N)=N\C=N\c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C19H16Cl2F3N3/c1-12(25)26-11-27-17-5-2-13(3-6-17)4-7-18(19(22,23)24)14-8-15(20)10-16(21)9-14/h2-11,18H,1H3,(H2,25,26,27)/b7-4+
InChIKeyRIRPTEGHAXDGRN-QPJJXVBHSA-N
MW414.26 g/mol
LogP6.39
Rot. Bonds5

About N'-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide

N'-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide (PubChem CID 134217876) has the molecular formula C19H16Cl2F3N3 and a molecular weight of 414.26 g/mol. Its IUPAC name is N'-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide.

Molecular Properties

Compound NameN'-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide
PubChem CID134217876
Molecular FormulaC19H16Cl2F3N3
Molecular Weight414.26 g/mol
Exact Mass413.07
IUPAC NameN'-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide
SMILESC/C(N)=N\C=N\c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C19H16Cl2F3N3/c1-12(25)26-11-27-17-5-2-13(3-6-17)4-7-18(19(22,23)24)14-8-15(20)10-16(21)9-14/h2-11,18H,1H3,(H2,25,26,27)/b7-4+
InChIKeyRIRPTEGHAXDGRN-QPJJXVBHSA-N
XLogP6.39
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.26
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide?
The IUPAC name of N'-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide (CID 134217876) is N'-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide.
What is the SMILES notation for N'-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide?
The canonical SMILES for N'-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide is C/C(N)=N\C=N\c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1.
What is the InChIKey of N'-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide?
The InChIKey is RIRPTEGHAXDGRN-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H16Cl2F3N3/c1-12(25)26-11-27-17-5-2-13(3-6-17)4-7-18(19(22,23)24)14-8-15(20)10-16(21)9-14/h2-11,18H,1H3,(H2,25,26,27)/b7-4+.
What are the key properties of N'-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide?
N'-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide has a molecular weight of 414.26 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide is sourced from PubChem (CID 134217876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).