N-methyl-N-[(E)-1,1,1-trifluorohex-5-en-2-ylideneamino]methanamine

C8H13F3N2 — CID 138629389

IUPACN-methyl-N-[(E)-1,1,1-trifluorohex-5-en-2-ylideneamino]methanamine
SMILESC=CCC/C(=N\N(C)C)C(F)(F)F
InChIInChI=1S/C8H13F3N2/c1-4-5-6-7(8(9,10)11)12-13(2)3/h4H,1,5-6H2,2-3H3/b12-7+
InChIKeyLIBYNQQFAJDGAD-KPKJPENVSA-N
MW194.20 g/mol
LogP2.43
Rot. Bonds4

About N-methyl-N-[(E)-1,1,1-trifluorohex-5-en-2-ylideneamino]methanamine

N-methyl-N-[(E)-1,1,1-trifluorohex-5-en-2-ylideneamino]methanamine (PubChem CID 138629389) has the molecular formula C8H13F3N2 and a molecular weight of 194.20 g/mol. Its IUPAC name is N-methyl-N-[(E)-1,1,1-trifluorohex-5-en-2-ylideneamino]methanamine.

Molecular Properties

Compound NameN-methyl-N-[(E)-1,1,1-trifluorohex-5-en-2-ylideneamino]methanamine
PubChem CID138629389
Molecular FormulaC8H13F3N2
Molecular Weight194.20 g/mol
Exact Mass194.10
IUPAC NameN-methyl-N-[(E)-1,1,1-trifluorohex-5-en-2-ylideneamino]methanamine
SMILESC=CCC/C(=N\N(C)C)C(F)(F)F
InChIInChI=1S/C8H13F3N2/c1-4-5-6-7(8(9,10)11)12-13(2)3/h4H,1,5-6H2,2-3H3/b12-7+
InChIKeyLIBYNQQFAJDGAD-KPKJPENVSA-N
XLogP2.43
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(E)-1,1,1-trifluorohex-5-en-2-ylideneamino]methanamine?
The IUPAC name of N-methyl-N-[(E)-1,1,1-trifluorohex-5-en-2-ylideneamino]methanamine (CID 138629389) is N-methyl-N-[(E)-1,1,1-trifluorohex-5-en-2-ylideneamino]methanamine.
What is the SMILES notation for N-methyl-N-[(E)-1,1,1-trifluorohex-5-en-2-ylideneamino]methanamine?
The canonical SMILES for N-methyl-N-[(E)-1,1,1-trifluorohex-5-en-2-ylideneamino]methanamine is C=CCC/C(=N\N(C)C)C(F)(F)F.
What is the InChIKey of N-methyl-N-[(E)-1,1,1-trifluorohex-5-en-2-ylideneamino]methanamine?
The InChIKey is LIBYNQQFAJDGAD-KPKJPENVSA-N. The full InChI is InChI=1S/C8H13F3N2/c1-4-5-6-7(8(9,10)11)12-13(2)3/h4H,1,5-6H2,2-3H3/b12-7+.
What are the key properties of N-methyl-N-[(E)-1,1,1-trifluorohex-5-en-2-ylideneamino]methanamine?
N-methyl-N-[(E)-1,1,1-trifluorohex-5-en-2-ylideneamino]methanamine has a molecular weight of 194.20 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(E)-1,1,1-trifluorohex-5-en-2-ylideneamino]methanamine is sourced from PubChem (CID 138629389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).