(E)-3-ethyl-9,9,9-trifluoro-1-[[(3S)-3-(methylamino)pentylidene]amino]non-6-en-4-amine

C17H32F3N3 — CID 130243016

IUPAC(E)-3-ethyl-9,9,9-trifluoro-1-[[(3S)-3-(methylamino)pentylidene]amino]non-6-en-4-amine
SMILESCCC(CC/N=C/C[C@H](CC)NC)C(N)C/C=C/CC(F)(F)F
InChIInChI=1S/C17H32F3N3/c1-4-14(9-12-23-13-10-15(5-2)22-3)16(21)8-6-7-11-17(18,19)20/h6-7,13-16,22H,4-5,8-12,21H2,1-3H3/b7-6+,23-13+/t14?,15-,16?/m0/s1
InChIKeyKGSIZRQGVNBNDD-NLJANENCSA-N
MW335.46 g/mol
LogP4.09
Rot. Bonds12

About (E)-3-ethyl-9,9,9-trifluoro-1-[[(3S)-3-(methylamino)pentylidene]amino]non-6-en-4-amine

(E)-3-ethyl-9,9,9-trifluoro-1-[[(3S)-3-(methylamino)pentylidene]amino]non-6-en-4-amine (PubChem CID 130243016) has the molecular formula C17H32F3N3 and a molecular weight of 335.46 g/mol. Its IUPAC name is (E)-3-ethyl-9,9,9-trifluoro-1-[[(3S)-3-(methylamino)pentylidene]amino]non-6-en-4-amine.

Molecular Properties

Compound Name(E)-3-ethyl-9,9,9-trifluoro-1-[[(3S)-3-(methylamino)pentylidene]amino]non-6-en-4-amine
PubChem CID130243016
Molecular FormulaC17H32F3N3
Molecular Weight335.46 g/mol
Exact Mass335.25
IUPAC Name(E)-3-ethyl-9,9,9-trifluoro-1-[[(3S)-3-(methylamino)pentylidene]amino]non-6-en-4-amine
SMILESCCC(CC/N=C/C[C@H](CC)NC)C(N)C/C=C/CC(F)(F)F
InChIInChI=1S/C17H32F3N3/c1-4-14(9-12-23-13-10-15(5-2)22-3)16(21)8-6-7-11-17(18,19)20/h6-7,13-16,22H,4-5,8-12,21H2,1-3H3/b7-6+,23-13+/t14?,15-,16?/m0/s1
InChIKeyKGSIZRQGVNBNDD-NLJANENCSA-N
XLogP4.09
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-ethyl-9,9,9-trifluoro-1-[[(3S)-3-(methylamino)pentylidene]amino]non-6-en-4-amine?
The IUPAC name of (E)-3-ethyl-9,9,9-trifluoro-1-[[(3S)-3-(methylamino)pentylidene]amino]non-6-en-4-amine (CID 130243016) is (E)-3-ethyl-9,9,9-trifluoro-1-[[(3S)-3-(methylamino)pentylidene]amino]non-6-en-4-amine.
What is the SMILES notation for (E)-3-ethyl-9,9,9-trifluoro-1-[[(3S)-3-(methylamino)pentylidene]amino]non-6-en-4-amine?
The canonical SMILES for (E)-3-ethyl-9,9,9-trifluoro-1-[[(3S)-3-(methylamino)pentylidene]amino]non-6-en-4-amine is CCC(CC/N=C/C[C@H](CC)NC)C(N)C/C=C/CC(F)(F)F.
What is the InChIKey of (E)-3-ethyl-9,9,9-trifluoro-1-[[(3S)-3-(methylamino)pentylidene]amino]non-6-en-4-amine?
The InChIKey is KGSIZRQGVNBNDD-NLJANENCSA-N. The full InChI is InChI=1S/C17H32F3N3/c1-4-14(9-12-23-13-10-15(5-2)22-3)16(21)8-6-7-11-17(18,19)20/h6-7,13-16,22H,4-5,8-12,21H2,1-3H3/b7-6+,23-13+/t14?,15-,16?/m0/s1.
What are the key properties of (E)-3-ethyl-9,9,9-trifluoro-1-[[(3S)-3-(methylamino)pentylidene]amino]non-6-en-4-amine?
(E)-3-ethyl-9,9,9-trifluoro-1-[[(3S)-3-(methylamino)pentylidene]amino]non-6-en-4-amine has a molecular weight of 335.46 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethyl-9,9,9-trifluoro-1-[[(3S)-3-(methylamino)pentylidene]amino]non-6-en-4-amine is sourced from PubChem (CID 130243016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).