1-fluoro-N-[1-[4-(3-methylbut-3-enyl)phenyl]ethenyl]butan-2-imine

C17H22FN — CID 146573001

IUPAC1-fluoro-N-[1-[4-(3-methylbut-3-enyl)phenyl]ethenyl]butan-2-imine
SMILESC=C(C)CCc1ccc(C(=C)/N=C(\CC)CF)cc1
InChIInChI=1S/C17H22FN/c1-5-17(12-18)19-14(4)16-10-8-15(9-11-16)7-6-13(2)3/h8-11H,2,4-7,12H2,1,3H3/b19-17+
InChIKeyFTFZQSINOFMLAX-HTXNQAPBSA-N
MW259.37 g/mol
LogP4.99
Rot. Bonds7

About 1-fluoro-N-[1-[4-(3-methylbut-3-enyl)phenyl]ethenyl]butan-2-imine

1-fluoro-N-[1-[4-(3-methylbut-3-enyl)phenyl]ethenyl]butan-2-imine (PubChem CID 146573001) has the molecular formula C17H22FN and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-fluoro-N-[1-[4-(3-methylbut-3-enyl)phenyl]ethenyl]butan-2-imine.

Molecular Properties

Compound Name1-fluoro-N-[1-[4-(3-methylbut-3-enyl)phenyl]ethenyl]butan-2-imine
PubChem CID146573001
Molecular FormulaC17H22FN
Molecular Weight259.37 g/mol
Exact Mass259.17
IUPAC Name1-fluoro-N-[1-[4-(3-methylbut-3-enyl)phenyl]ethenyl]butan-2-imine
SMILESC=C(C)CCc1ccc(C(=C)/N=C(\CC)CF)cc1
InChIInChI=1S/C17H22FN/c1-5-17(12-18)19-14(4)16-10-8-15(9-11-16)7-6-13(2)3/h8-11H,2,4-7,12H2,1,3H3/b19-17+
InChIKeyFTFZQSINOFMLAX-HTXNQAPBSA-N
XLogP4.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-[1-[4-(3-methylbut-3-enyl)phenyl]ethenyl]butan-2-imine?
The IUPAC name of 1-fluoro-N-[1-[4-(3-methylbut-3-enyl)phenyl]ethenyl]butan-2-imine (CID 146573001) is 1-fluoro-N-[1-[4-(3-methylbut-3-enyl)phenyl]ethenyl]butan-2-imine.
What is the SMILES notation for 1-fluoro-N-[1-[4-(3-methylbut-3-enyl)phenyl]ethenyl]butan-2-imine?
The canonical SMILES for 1-fluoro-N-[1-[4-(3-methylbut-3-enyl)phenyl]ethenyl]butan-2-imine is C=C(C)CCc1ccc(C(=C)/N=C(\CC)CF)cc1.
What is the InChIKey of 1-fluoro-N-[1-[4-(3-methylbut-3-enyl)phenyl]ethenyl]butan-2-imine?
The InChIKey is FTFZQSINOFMLAX-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H22FN/c1-5-17(12-18)19-14(4)16-10-8-15(9-11-16)7-6-13(2)3/h8-11H,2,4-7,12H2,1,3H3/b19-17+.
What are the key properties of 1-fluoro-N-[1-[4-(3-methylbut-3-enyl)phenyl]ethenyl]butan-2-imine?
1-fluoro-N-[1-[4-(3-methylbut-3-enyl)phenyl]ethenyl]butan-2-imine has a molecular weight of 259.37 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-[1-[4-(3-methylbut-3-enyl)phenyl]ethenyl]butan-2-imine is sourced from PubChem (CID 146573001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).