N-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]propan-1-imine

C7H9F2N — CID 122647091

IUPACN-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]propan-1-imine
SMILESCC/C=N/C=C(F)\C=C\F
InChIInChI=1S/C7H9F2N/c1-2-5-10-6-7(9)3-4-8/h3-6H,2H2,1H3/b4-3+,7-6+,10-5+
InChIKeyPFIOOUBIIIBTCZ-LTIGWFCASA-N
MW145.15 g/mol
LogP2.76
Rot. Bonds3

About N-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]propan-1-imine

N-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]propan-1-imine (PubChem CID 122647091) has the molecular formula C7H9F2N and a molecular weight of 145.15 g/mol. Its IUPAC name is N-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]propan-1-imine.

Molecular Properties

Compound NameN-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]propan-1-imine
PubChem CID122647091
Molecular FormulaC7H9F2N
Molecular Weight145.15 g/mol
Exact Mass145.07
IUPAC NameN-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]propan-1-imine
SMILESCC/C=N/C=C(F)\C=C\F
InChIInChI=1S/C7H9F2N/c1-2-5-10-6-7(9)3-4-8/h3-6H,2H2,1H3/b4-3+,7-6+,10-5+
InChIKeyPFIOOUBIIIBTCZ-LTIGWFCASA-N
XLogP2.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.15
LogP ≤ 52.76
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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Related Compounds

(1E)-N-(Prop-1-en-1-yl)propan-1-imine
CID 54113889
N-[(1Z,3E)-4-fluorobuta-1,3-dienyl]ethanimine
CID 122647093
N-(2-fluoroprop-1-enyl)ethanimine
CID 123691073
N-[(1E)-2-fluorobuta-1,3-dienyl]ethanimine
CID 123868124
N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;1,1,1-trifluoropropane
CID 143345137
N-[(E)-2,4-difluorobut-3-enyl]propan-1-imine
CID 144060430
N-[(E)-2-fluoroprop-1-enyl]ethanimine
CID 144648793
N-[(1Z)-buta-1,3-dienyl]ethanimidoyl fluoride
CID 156479491
N-[(1E)-1-fluorobuta-1,3-dienyl]ethanimine
CID 164085594
N-[(1E,3Z)-2-fluoropenta-1,3-dienyl]ethanimine
CID 166865285
N-[(1Z)-buta-1,3-dienyl]-2-fluoroethanimine
CID 174284390
[(E)-2-fluoro-3-(propylideneamino)prop-2-enylidene]vanadium
CID 177190065

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]propan-1-imine?
The IUPAC name of N-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]propan-1-imine (CID 122647091) is N-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]propan-1-imine.
What is the SMILES notation for N-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]propan-1-imine?
The canonical SMILES for N-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]propan-1-imine is CC/C=N/C=C(F)\C=C\F.
What is the InChIKey of N-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]propan-1-imine?
The InChIKey is PFIOOUBIIIBTCZ-LTIGWFCASA-N. The full InChI is InChI=1S/C7H9F2N/c1-2-5-10-6-7(9)3-4-8/h3-6H,2H2,1H3/b4-3+,7-6+,10-5+.
What are the key properties of N-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]propan-1-imine?
N-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]propan-1-imine has a molecular weight of 145.15 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]propan-1-imine is sourced from PubChem (CID 122647091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).