N-[(1E,3E)-1-chloro-5,5,5-trifluoro-4-methylpenta-1,3-dienyl]methanimine

C7H7ClF3N — CID 126510662

IUPACN-[(1E,3E)-1-chloro-5,5,5-trifluoro-4-methylpenta-1,3-dienyl]methanimine
SMILESC=N/C(Cl)=C\C=C(/C)C(F)(F)F
InChIInChI=1S/C7H7ClF3N/c1-5(7(9,10)11)3-4-6(8)12-2/h3-4H,2H2,1H3/b5-3+,6-4-
InChIKeyOBDNJTCXTDIWKQ-UZNMPDEFSA-N
MW197.59 g/mol
LogP3.28
Rot. Bonds2

About N-[(1E,3E)-1-chloro-5,5,5-trifluoro-4-methylpenta-1,3-dienyl]methanimine

N-[(1E,3E)-1-chloro-5,5,5-trifluoro-4-methylpenta-1,3-dienyl]methanimine (PubChem CID 126510662) has the molecular formula C7H7ClF3N and a molecular weight of 197.59 g/mol. Its IUPAC name is N-[(1E,3E)-1-chloro-5,5,5-trifluoro-4-methylpenta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E,3E)-1-chloro-5,5,5-trifluoro-4-methylpenta-1,3-dienyl]methanimine
PubChem CID126510662
Molecular FormulaC7H7ClF3N
Molecular Weight197.59 g/mol
Exact Mass197.02
IUPAC NameN-[(1E,3E)-1-chloro-5,5,5-trifluoro-4-methylpenta-1,3-dienyl]methanimine
SMILESC=N/C(Cl)=C\C=C(/C)C(F)(F)F
InChIInChI=1S/C7H7ClF3N/c1-5(7(9,10)11)3-4-6(8)12-2/h3-4H,2H2,1H3/b5-3+,6-4-
InChIKeyOBDNJTCXTDIWKQ-UZNMPDEFSA-N
XLogP3.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.59
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-1-chloro-5,5,5-trifluoro-4-methylpenta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E,3E)-1-chloro-5,5,5-trifluoro-4-methylpenta-1,3-dienyl]methanimine (CID 126510662) is N-[(1E,3E)-1-chloro-5,5,5-trifluoro-4-methylpenta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E,3E)-1-chloro-5,5,5-trifluoro-4-methylpenta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E,3E)-1-chloro-5,5,5-trifluoro-4-methylpenta-1,3-dienyl]methanimine is C=N/C(Cl)=C\C=C(/C)C(F)(F)F.
What is the InChIKey of N-[(1E,3E)-1-chloro-5,5,5-trifluoro-4-methylpenta-1,3-dienyl]methanimine?
The InChIKey is OBDNJTCXTDIWKQ-UZNMPDEFSA-N. The full InChI is InChI=1S/C7H7ClF3N/c1-5(7(9,10)11)3-4-6(8)12-2/h3-4H,2H2,1H3/b5-3+,6-4-.
What are the key properties of N-[(1E,3E)-1-chloro-5,5,5-trifluoro-4-methylpenta-1,3-dienyl]methanimine?
N-[(1E,3E)-1-chloro-5,5,5-trifluoro-4-methylpenta-1,3-dienyl]methanimine has a molecular weight of 197.59 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-1-chloro-5,5,5-trifluoro-4-methylpenta-1,3-dienyl]methanimine is sourced from PubChem (CID 126510662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).