N-[(3E,5E)-4,6-difluoro-2-methylhepta-3,5-dien-3-yl]methanimine

C9H13F2N — CID 130218533

IUPACN-[(3E,5E)-4,6-difluoro-2-methylhepta-3,5-dien-3-yl]methanimine
SMILESC=N/C(=C(F)\C=C(/C)F)C(C)C
InChIInChI=1S/C9H13F2N/c1-6(2)9(12-4)8(11)5-7(3)10/h5-6H,4H2,1-3H3/b7-5+,9-8+
InChIKeyPZZOEBMHYOMTHI-ZIRGRKGMSA-N
MW173.21 g/mol
LogP3.40
Rot. Bonds3

About N-[(3E,5E)-4,6-difluoro-2-methylhepta-3,5-dien-3-yl]methanimine

N-[(3E,5E)-4,6-difluoro-2-methylhepta-3,5-dien-3-yl]methanimine (PubChem CID 130218533) has the molecular formula C9H13F2N and a molecular weight of 173.21 g/mol. Its IUPAC name is N-[(3E,5E)-4,6-difluoro-2-methylhepta-3,5-dien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(3E,5E)-4,6-difluoro-2-methylhepta-3,5-dien-3-yl]methanimine
PubChem CID130218533
Molecular FormulaC9H13F2N
Molecular Weight173.21 g/mol
Exact Mass173.10
IUPAC NameN-[(3E,5E)-4,6-difluoro-2-methylhepta-3,5-dien-3-yl]methanimine
SMILESC=N/C(=C(F)\C=C(/C)F)C(C)C
InChIInChI=1S/C9H13F2N/c1-6(2)9(12-4)8(11)5-7(3)10/h5-6H,4H2,1-3H3/b7-5+,9-8+
InChIKeyPZZOEBMHYOMTHI-ZIRGRKGMSA-N
XLogP3.40
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 53.40
H-Bond Donors ≤ 50
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 N-[(3E,5E)-4,6-difluoro-2-methylhepta-3,5-dien-3-yl]methanimine?
The IUPAC name of N-[(3E,5E)-4,6-difluoro-2-methylhepta-3,5-dien-3-yl]methanimine (CID 130218533) is N-[(3E,5E)-4,6-difluoro-2-methylhepta-3,5-dien-3-yl]methanimine.
What is the SMILES notation for N-[(3E,5E)-4,6-difluoro-2-methylhepta-3,5-dien-3-yl]methanimine?
The canonical SMILES for N-[(3E,5E)-4,6-difluoro-2-methylhepta-3,5-dien-3-yl]methanimine is C=N/C(=C(F)\C=C(/C)F)C(C)C.
What is the InChIKey of N-[(3E,5E)-4,6-difluoro-2-methylhepta-3,5-dien-3-yl]methanimine?
The InChIKey is PZZOEBMHYOMTHI-ZIRGRKGMSA-N. The full InChI is InChI=1S/C9H13F2N/c1-6(2)9(12-4)8(11)5-7(3)10/h5-6H,4H2,1-3H3/b7-5+,9-8+.
What are the key properties of N-[(3E,5E)-4,6-difluoro-2-methylhepta-3,5-dien-3-yl]methanimine?
N-[(3E,5E)-4,6-difluoro-2-methylhepta-3,5-dien-3-yl]methanimine has a molecular weight of 173.21 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-4,6-difluoro-2-methylhepta-3,5-dien-3-yl]methanimine is sourced from PubChem (CID 130218533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).