3-ethyl-4-N,5,5-trifluoroheptane-2,4-diimine

C9H15F3N2 — CID 175356791

IUPAC3-ethyl-4-N,5,5-trifluoroheptane-2,4-diimine
SMILES[H]/N=C(\C)C(CC)C(=NF)C(F)(F)CC
InChIInChI=1S/C9H15F3N2/c1-4-7(6(3)13)8(14-12)9(10,11)5-2/h7,13H,4-5H2,1-3H3/b13-6+,14-8?
InChIKeyNBDHDFQKWOBHJI-HAVDUTDFSA-N
MW208.23 g/mol
LogP3.42
Rot. Bonds5

About 3-ethyl-4-N,5,5-trifluoroheptane-2,4-diimine

3-ethyl-4-N,5,5-trifluoroheptane-2,4-diimine (PubChem CID 175356791) has the molecular formula C9H15F3N2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 3-ethyl-4-N,5,5-trifluoroheptane-2,4-diimine.

Molecular Properties

Compound Name3-ethyl-4-N,5,5-trifluoroheptane-2,4-diimine
PubChem CID175356791
Molecular FormulaC9H15F3N2
Molecular Weight208.23 g/mol
Exact Mass208.12
IUPAC Name3-ethyl-4-N,5,5-trifluoroheptane-2,4-diimine
SMILES[H]/N=C(\C)C(CC)C(=NF)C(F)(F)CC
InChIInChI=1S/C9H15F3N2/c1-4-7(6(3)13)8(14-12)9(10,11)5-2/h7,13H,4-5H2,1-3H3/b13-6+,14-8?
InChIKeyNBDHDFQKWOBHJI-HAVDUTDFSA-N
XLogP3.42
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-N,5,5-trifluoroheptane-2,4-diimine?
The IUPAC name of 3-ethyl-4-N,5,5-trifluoroheptane-2,4-diimine (CID 175356791) is 3-ethyl-4-N,5,5-trifluoroheptane-2,4-diimine.
What is the SMILES notation for 3-ethyl-4-N,5,5-trifluoroheptane-2,4-diimine?
The canonical SMILES for 3-ethyl-4-N,5,5-trifluoroheptane-2,4-diimine is [H]/N=C(\C)C(CC)C(=NF)C(F)(F)CC.
What is the InChIKey of 3-ethyl-4-N,5,5-trifluoroheptane-2,4-diimine?
The InChIKey is NBDHDFQKWOBHJI-HAVDUTDFSA-N. The full InChI is InChI=1S/C9H15F3N2/c1-4-7(6(3)13)8(14-12)9(10,11)5-2/h7,13H,4-5H2,1-3H3/b13-6+,14-8?.
What are the key properties of 3-ethyl-4-N,5,5-trifluoroheptane-2,4-diimine?
3-ethyl-4-N,5,5-trifluoroheptane-2,4-diimine has a molecular weight of 208.23 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-N,5,5-trifluoroheptane-2,4-diimine is sourced from PubChem (CID 175356791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).