2-[[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclopenten-1-amine

C17H22F4N2 — CID 178040401

IUPAC2-[[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclopenten-1-amine
SMILESC/C=C(CF)\C(=C/C(=C/CC)C(F)(F)F)\N=C\C1=C(N)CCC1
InChIInChI=1S/C17H22F4N2/c1-3-6-14(17(19,20)21)9-16(12(4-2)10-18)23-11-13-7-5-8-15(13)22/h4,6,9,11H,3,5,7-8,10,22H2,1-2H3/b12-4-,14-6-,16-9+,23-11+
InChIKeySMMQNJCUXGTNQH-ZBECTFIUSA-N
MW330.37 g/mol
LogP5.15
Rot. Bonds6

About 2-[[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclopenten-1-amine

2-[[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclopenten-1-amine (PubChem CID 178040401) has the molecular formula C17H22F4N2 and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclopenten-1-amine.

Molecular Properties

Compound Name2-[[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclopenten-1-amine
PubChem CID178040401
Molecular FormulaC17H22F4N2
Molecular Weight330.37 g/mol
Exact Mass330.17
IUPAC Name2-[[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclopenten-1-amine
SMILESC/C=C(CF)\C(=C/C(=C/CC)C(F)(F)F)\N=C\C1=C(N)CCC1
InChIInChI=1S/C17H22F4N2/c1-3-6-14(17(19,20)21)9-16(12(4-2)10-18)23-11-13-7-5-8-15(13)22/h4,6,9,11H,3,5,7-8,10,22H2,1-2H3/b12-4-,14-6-,16-9+,23-11+
InChIKeySMMQNJCUXGTNQH-ZBECTFIUSA-N
XLogP5.15
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.37
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclopenten-1-amine?
The IUPAC name of 2-[[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclopenten-1-amine (CID 178040401) is 2-[[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclopenten-1-amine.
What is the SMILES notation for 2-[[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclopenten-1-amine?
The canonical SMILES for 2-[[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclopenten-1-amine is C/C=C(CF)\C(=C/C(=C/CC)C(F)(F)F)\N=C\C1=C(N)CCC1.
What is the InChIKey of 2-[[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclopenten-1-amine?
The InChIKey is SMMQNJCUXGTNQH-ZBECTFIUSA-N. The full InChI is InChI=1S/C17H22F4N2/c1-3-6-14(17(19,20)21)9-16(12(4-2)10-18)23-11-13-7-5-8-15(13)22/h4,6,9,11H,3,5,7-8,10,22H2,1-2H3/b12-4-,14-6-,16-9+,23-11+.
What are the key properties of 2-[[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclopenten-1-amine?
2-[[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclopenten-1-amine has a molecular weight of 330.37 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclopenten-1-amine is sourced from PubChem (CID 178040401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).