5-methyl-3,4-bis(trifluoromethyl)hepta-3,5-dien-2-imine

C10H11F6N — CID 123298954

IUPAC5-methyl-3,4-bis(trifluoromethyl)hepta-3,5-dien-2-imine
SMILES[H]/N=C(\C)C(=C(C(C)=CC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H11F6N/c1-4-5(2)7(9(11,12)13)8(6(3)17)10(14,15)16/h4,17H,1-3H3/b5-4?,8-7?,17-6+
InChIKeyUBPOQQALUYMCHG-XYWTWQNMSA-N
MW259.19 g/mol
LogP4.41
Rot. Bonds2

About 5-methyl-3,4-bis(trifluoromethyl)hepta-3,5-dien-2-imine

5-methyl-3,4-bis(trifluoromethyl)hepta-3,5-dien-2-imine (PubChem CID 123298954) has the molecular formula C10H11F6N and a molecular weight of 259.19 g/mol. Its IUPAC name is 5-methyl-3,4-bis(trifluoromethyl)hepta-3,5-dien-2-imine.

Molecular Properties

Compound Name5-methyl-3,4-bis(trifluoromethyl)hepta-3,5-dien-2-imine
PubChem CID123298954
Molecular FormulaC10H11F6N
Molecular Weight259.19 g/mol
Exact Mass259.08
IUPAC Name5-methyl-3,4-bis(trifluoromethyl)hepta-3,5-dien-2-imine
SMILES[H]/N=C(\C)C(=C(C(C)=CC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H11F6N/c1-4-5(2)7(9(11,12)13)8(6(3)17)10(14,15)16/h4,17H,1-3H3/b5-4?,8-7?,17-6+
InChIKeyUBPOQQALUYMCHG-XYWTWQNMSA-N
XLogP4.41
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 54.41
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 5-methyl-3,4-bis(trifluoromethyl)hepta-3,5-dien-2-imine?
The IUPAC name of 5-methyl-3,4-bis(trifluoromethyl)hepta-3,5-dien-2-imine (CID 123298954) is 5-methyl-3,4-bis(trifluoromethyl)hepta-3,5-dien-2-imine.
What is the SMILES notation for 5-methyl-3,4-bis(trifluoromethyl)hepta-3,5-dien-2-imine?
The canonical SMILES for 5-methyl-3,4-bis(trifluoromethyl)hepta-3,5-dien-2-imine is [H]/N=C(\C)C(=C(C(C)=CC)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-methyl-3,4-bis(trifluoromethyl)hepta-3,5-dien-2-imine?
The InChIKey is UBPOQQALUYMCHG-XYWTWQNMSA-N. The full InChI is InChI=1S/C10H11F6N/c1-4-5(2)7(9(11,12)13)8(6(3)17)10(14,15)16/h4,17H,1-3H3/b5-4?,8-7?,17-6+.
What are the key properties of 5-methyl-3,4-bis(trifluoromethyl)hepta-3,5-dien-2-imine?
5-methyl-3,4-bis(trifluoromethyl)hepta-3,5-dien-2-imine has a molecular weight of 259.19 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,4-bis(trifluoromethyl)hepta-3,5-dien-2-imine is sourced from PubChem (CID 123298954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).