N-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine

C14H22FN — CID 142507841

IUPACN-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine
SMILESC/C=C(F)\C=C/C(/N=C(\C)CC)=C(\C)CC
InChIInChI=1S/C14H22FN/c1-6-11(4)14(16-12(5)7-2)10-9-13(15)8-3/h8-10H,6-7H2,1-5H3/b10-9-,13-8+,14-11-,16-12+
InChIKeyXOSLFGKQDARPAA-OAKRRISCSA-N
MW223.34 g/mol
LogP4.97
Rot. Bonds5

About N-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine

N-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine (PubChem CID 142507841) has the molecular formula C14H22FN and a molecular weight of 223.34 g/mol. Its IUPAC name is N-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine.

Molecular Properties

Compound NameN-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine
PubChem CID142507841
Molecular FormulaC14H22FN
Molecular Weight223.34 g/mol
Exact Mass223.17
IUPAC NameN-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine
SMILESC/C=C(F)\C=C/C(/N=C(\C)CC)=C(\C)CC
InChIInChI=1S/C14H22FN/c1-6-11(4)14(16-12(5)7-2)10-9-13(15)8-3/h8-10H,6-7H2,1-5H3/b10-9-,13-8+,14-11-,16-12+
InChIKeyXOSLFGKQDARPAA-OAKRRISCSA-N
XLogP4.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 54.97
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-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine?
The IUPAC name of N-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine (CID 142507841) is N-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine.
What is the SMILES notation for N-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine?
The canonical SMILES for N-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine is C/C=C(F)\C=C/C(/N=C(\C)CC)=C(\C)CC.
What is the InChIKey of N-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine?
The InChIKey is XOSLFGKQDARPAA-OAKRRISCSA-N. The full InChI is InChI=1S/C14H22FN/c1-6-11(4)14(16-12(5)7-2)10-9-13(15)8-3/h8-10H,6-7H2,1-5H3/b10-9-,13-8+,14-11-,16-12+.
What are the key properties of N-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine?
N-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine has a molecular weight of 223.34 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine is sourced from PubChem (CID 142507841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).