(E,2E)-3,5,5-trimethyl-2-(1,1,1-trifluoropropan-2-ylidene)hept-3-en-1-imine

C13H20F3N — CID 134466742

IUPAC(E,2E)-3,5,5-trimethyl-2-(1,1,1-trifluoropropan-2-ylidene)hept-3-en-1-imine
SMILES[H]/N=C/C(/C(C)=C/C(C)(C)CC)=C(\C)C(F)(F)F
InChIInChI=1S/C13H20F3N/c1-6-12(4,5)7-9(2)11(8-17)10(3)13(14,15)16/h7-8,17H,6H2,1-5H3/b9-7+,11-10-,17-8+
InChIKeySIUHMSDTDZKUEA-YVMJFLRWSA-N
MW247.30 g/mol
LogP4.90
Rot. Bonds4

About (E,2E)-3,5,5-trimethyl-2-(1,1,1-trifluoropropan-2-ylidene)hept-3-en-1-imine

(E,2E)-3,5,5-trimethyl-2-(1,1,1-trifluoropropan-2-ylidene)hept-3-en-1-imine (PubChem CID 134466742) has the molecular formula C13H20F3N and a molecular weight of 247.30 g/mol. Its IUPAC name is (E,2E)-3,5,5-trimethyl-2-(1,1,1-trifluoropropan-2-ylidene)hept-3-en-1-imine.

Molecular Properties

Compound Name(E,2E)-3,5,5-trimethyl-2-(1,1,1-trifluoropropan-2-ylidene)hept-3-en-1-imine
PubChem CID134466742
Molecular FormulaC13H20F3N
Molecular Weight247.30 g/mol
Exact Mass247.15
IUPAC Name(E,2E)-3,5,5-trimethyl-2-(1,1,1-trifluoropropan-2-ylidene)hept-3-en-1-imine
SMILES[H]/N=C/C(/C(C)=C/C(C)(C)CC)=C(\C)C(F)(F)F
InChIInChI=1S/C13H20F3N/c1-6-12(4,5)7-9(2)11(8-17)10(3)13(14,15)16/h7-8,17H,6H2,1-5H3/b9-7+,11-10-,17-8+
InChIKeySIUHMSDTDZKUEA-YVMJFLRWSA-N
XLogP4.90
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 54.90
H-Bond Donors ≤ 51
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 (E,2E)-3,5,5-trimethyl-2-(1,1,1-trifluoropropan-2-ylidene)hept-3-en-1-imine?
The IUPAC name of (E,2E)-3,5,5-trimethyl-2-(1,1,1-trifluoropropan-2-ylidene)hept-3-en-1-imine (CID 134466742) is (E,2E)-3,5,5-trimethyl-2-(1,1,1-trifluoropropan-2-ylidene)hept-3-en-1-imine.
What is the SMILES notation for (E,2E)-3,5,5-trimethyl-2-(1,1,1-trifluoropropan-2-ylidene)hept-3-en-1-imine?
The canonical SMILES for (E,2E)-3,5,5-trimethyl-2-(1,1,1-trifluoropropan-2-ylidene)hept-3-en-1-imine is [H]/N=C/C(/C(C)=C/C(C)(C)CC)=C(\C)C(F)(F)F.
What is the InChIKey of (E,2E)-3,5,5-trimethyl-2-(1,1,1-trifluoropropan-2-ylidene)hept-3-en-1-imine?
The InChIKey is SIUHMSDTDZKUEA-YVMJFLRWSA-N. The full InChI is InChI=1S/C13H20F3N/c1-6-12(4,5)7-9(2)11(8-17)10(3)13(14,15)16/h7-8,17H,6H2,1-5H3/b9-7+,11-10-,17-8+.
What are the key properties of (E,2E)-3,5,5-trimethyl-2-(1,1,1-trifluoropropan-2-ylidene)hept-3-en-1-imine?
(E,2E)-3,5,5-trimethyl-2-(1,1,1-trifluoropropan-2-ylidene)hept-3-en-1-imine has a molecular weight of 247.30 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-3,5,5-trimethyl-2-(1,1,1-trifluoropropan-2-ylidene)hept-3-en-1-imine is sourced from PubChem (CID 134466742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).