N-[(E,3S)-2-ethenyl-3-ethylhept-1-enyl]-1,1,1-trifluorohexan-2-imine

C17H28F3N — CID 121405211

IUPACN-[(E,3S)-2-ethenyl-3-ethylhept-1-enyl]-1,1,1-trifluorohexan-2-imine
SMILESC=C/C(=C\N=C(/CCCC)C(F)(F)F)[C@@H](CC)CCCC
InChIInChI=1S/C17H28F3N/c1-5-9-11-14(7-3)15(8-4)13-21-16(12-10-6-2)17(18,19)20/h8,13-14H,4-7,9-12H2,1-3H3/b15-13+,21-16+/t14-/m0/s1
InChIKeyAEVAYFQWGAMOJU-SKLVGSPZSA-N
MW303.41 g/mol
LogP6.47
Rot. Bonds10

About N-[(E,3S)-2-ethenyl-3-ethylhept-1-enyl]-1,1,1-trifluorohexan-2-imine

N-[(E,3S)-2-ethenyl-3-ethylhept-1-enyl]-1,1,1-trifluorohexan-2-imine (PubChem CID 121405211) has the molecular formula C17H28F3N and a molecular weight of 303.41 g/mol. Its IUPAC name is N-[(E,3S)-2-ethenyl-3-ethylhept-1-enyl]-1,1,1-trifluorohexan-2-imine.

Molecular Properties

Compound NameN-[(E,3S)-2-ethenyl-3-ethylhept-1-enyl]-1,1,1-trifluorohexan-2-imine
PubChem CID121405211
Molecular FormulaC17H28F3N
Molecular Weight303.41 g/mol
Exact Mass303.22
IUPAC NameN-[(E,3S)-2-ethenyl-3-ethylhept-1-enyl]-1,1,1-trifluorohexan-2-imine
SMILESC=C/C(=C\N=C(/CCCC)C(F)(F)F)[C@@H](CC)CCCC
InChIInChI=1S/C17H28F3N/c1-5-9-11-14(7-3)15(8-4)13-21-16(12-10-6-2)17(18,19)20/h8,13-14H,4-7,9-12H2,1-3H3/b15-13+,21-16+/t14-/m0/s1
InChIKeyAEVAYFQWGAMOJU-SKLVGSPZSA-N
XLogP6.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.41
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E,3S)-2-ethenyl-3-ethylhept-1-enyl]-1,1,1-trifluorohexan-2-imine?
The IUPAC name of N-[(E,3S)-2-ethenyl-3-ethylhept-1-enyl]-1,1,1-trifluorohexan-2-imine (CID 121405211) is N-[(E,3S)-2-ethenyl-3-ethylhept-1-enyl]-1,1,1-trifluorohexan-2-imine.
What is the SMILES notation for N-[(E,3S)-2-ethenyl-3-ethylhept-1-enyl]-1,1,1-trifluorohexan-2-imine?
The canonical SMILES for N-[(E,3S)-2-ethenyl-3-ethylhept-1-enyl]-1,1,1-trifluorohexan-2-imine is C=C/C(=C\N=C(/CCCC)C(F)(F)F)[C@@H](CC)CCCC.
What is the InChIKey of N-[(E,3S)-2-ethenyl-3-ethylhept-1-enyl]-1,1,1-trifluorohexan-2-imine?
The InChIKey is AEVAYFQWGAMOJU-SKLVGSPZSA-N. The full InChI is InChI=1S/C17H28F3N/c1-5-9-11-14(7-3)15(8-4)13-21-16(12-10-6-2)17(18,19)20/h8,13-14H,4-7,9-12H2,1-3H3/b15-13+,21-16+/t14-/m0/s1.
What are the key properties of N-[(E,3S)-2-ethenyl-3-ethylhept-1-enyl]-1,1,1-trifluorohexan-2-imine?
N-[(E,3S)-2-ethenyl-3-ethylhept-1-enyl]-1,1,1-trifluorohexan-2-imine has a molecular weight of 303.41 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3S)-2-ethenyl-3-ethylhept-1-enyl]-1,1,1-trifluorohexan-2-imine is sourced from PubChem (CID 121405211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).