1-[(3S,4E)-2,5-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-3-yl]-2-methylhydrazine

C11H19F3N2 — CID 162611633

IUPAC1-[(3S,4E)-2,5-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-3-yl]-2-methylhydrazine
SMILESC=C/C(C)=C(\[C@@H](NNC)C(C)C)C(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-6-8(4)9(11(12,13)14)10(7(2)3)16-15-5/h6-7,10,15-16H,1H2,2-5H3/b9-8+/t10-/m0/s1
InChIKeyXMPMCPGNBNIFKG-DDXVTDLHSA-N
MW236.28 g/mol
LogP2.80
Rot. Bonds5

About 1-[(3S,4E)-2,5-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-3-yl]-2-methylhydrazine

1-[(3S,4E)-2,5-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-3-yl]-2-methylhydrazine (PubChem CID 162611633) has the molecular formula C11H19F3N2 and a molecular weight of 236.28 g/mol. Its IUPAC name is 1-[(3S,4E)-2,5-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-3-yl]-2-methylhydrazine.

Molecular Properties

Compound Name1-[(3S,4E)-2,5-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-3-yl]-2-methylhydrazine
PubChem CID162611633
Molecular FormulaC11H19F3N2
Molecular Weight236.28 g/mol
Exact Mass236.15
IUPAC Name1-[(3S,4E)-2,5-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-3-yl]-2-methylhydrazine
SMILESC=C/C(C)=C(\[C@@H](NNC)C(C)C)C(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-6-8(4)9(11(12,13)14)10(7(2)3)16-15-5/h6-7,10,15-16H,1H2,2-5H3/b9-8+/t10-/m0/s1
InChIKeyXMPMCPGNBNIFKG-DDXVTDLHSA-N
XLogP2.80
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4E)-2,5-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-3-yl]-2-methylhydrazine?
The IUPAC name of 1-[(3S,4E)-2,5-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-3-yl]-2-methylhydrazine (CID 162611633) is 1-[(3S,4E)-2,5-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-3-yl]-2-methylhydrazine.
What is the SMILES notation for 1-[(3S,4E)-2,5-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-3-yl]-2-methylhydrazine?
The canonical SMILES for 1-[(3S,4E)-2,5-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-3-yl]-2-methylhydrazine is C=C/C(C)=C(\[C@@H](NNC)C(C)C)C(F)(F)F.
What is the InChIKey of 1-[(3S,4E)-2,5-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-3-yl]-2-methylhydrazine?
The InChIKey is XMPMCPGNBNIFKG-DDXVTDLHSA-N. The full InChI is InChI=1S/C11H19F3N2/c1-6-8(4)9(11(12,13)14)10(7(2)3)16-15-5/h6-7,10,15-16H,1H2,2-5H3/b9-8+/t10-/m0/s1.
What are the key properties of 1-[(3S,4E)-2,5-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-3-yl]-2-methylhydrazine?
1-[(3S,4E)-2,5-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-3-yl]-2-methylhydrazine has a molecular weight of 236.28 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4E)-2,5-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-3-yl]-2-methylhydrazine is sourced from PubChem (CID 162611633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).