N-[(1Z,3E)-2-chloro-4-fluoro-6-methylhepta-1,3,5-trienyl]butan-2-imine

C12H17ClFN — CID 139566359

IUPACN-[(1Z,3E)-2-chloro-4-fluoro-6-methylhepta-1,3,5-trienyl]butan-2-imine
SMILESCC/C(C)=N/C=C(Cl)/C=C(/F)C=C(C)C
InChIInChI=1S/C12H17ClFN/c1-5-10(4)15-8-11(13)7-12(14)6-9(2)3/h6-8H,5H2,1-4H3/b11-8-,12-7+,15-10+
InChIKeyJFIBWBFZWQOWKK-NHHHOFCGSA-N
MW229.73 g/mol
LogP4.76
Rot. Bonds4

About N-[(1Z,3E)-2-chloro-4-fluoro-6-methylhepta-1,3,5-trienyl]butan-2-imine

N-[(1Z,3E)-2-chloro-4-fluoro-6-methylhepta-1,3,5-trienyl]butan-2-imine (PubChem CID 139566359) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is N-[(1Z,3E)-2-chloro-4-fluoro-6-methylhepta-1,3,5-trienyl]butan-2-imine.

Molecular Properties

Compound NameN-[(1Z,3E)-2-chloro-4-fluoro-6-methylhepta-1,3,5-trienyl]butan-2-imine
PubChem CID139566359
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC NameN-[(1Z,3E)-2-chloro-4-fluoro-6-methylhepta-1,3,5-trienyl]butan-2-imine
SMILESCC/C(C)=N/C=C(Cl)/C=C(/F)C=C(C)C
InChIInChI=1S/C12H17ClFN/c1-5-10(4)15-8-11(13)7-12(14)6-9(2)3/h6-8H,5H2,1-4H3/b11-8-,12-7+,15-10+
InChIKeyJFIBWBFZWQOWKK-NHHHOFCGSA-N
XLogP4.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 54.76
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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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-2-chloro-4-fluoro-6-methylhepta-1,3,5-trienyl]butan-2-imine?
The IUPAC name of N-[(1Z,3E)-2-chloro-4-fluoro-6-methylhepta-1,3,5-trienyl]butan-2-imine (CID 139566359) is N-[(1Z,3E)-2-chloro-4-fluoro-6-methylhepta-1,3,5-trienyl]butan-2-imine.
What is the SMILES notation for N-[(1Z,3E)-2-chloro-4-fluoro-6-methylhepta-1,3,5-trienyl]butan-2-imine?
The canonical SMILES for N-[(1Z,3E)-2-chloro-4-fluoro-6-methylhepta-1,3,5-trienyl]butan-2-imine is CC/C(C)=N/C=C(Cl)/C=C(/F)C=C(C)C.
What is the InChIKey of N-[(1Z,3E)-2-chloro-4-fluoro-6-methylhepta-1,3,5-trienyl]butan-2-imine?
The InChIKey is JFIBWBFZWQOWKK-NHHHOFCGSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-5-10(4)15-8-11(13)7-12(14)6-9(2)3/h6-8H,5H2,1-4H3/b11-8-,12-7+,15-10+.
What are the key properties of N-[(1Z,3E)-2-chloro-4-fluoro-6-methylhepta-1,3,5-trienyl]butan-2-imine?
N-[(1Z,3E)-2-chloro-4-fluoro-6-methylhepta-1,3,5-trienyl]butan-2-imine has a molecular weight of 229.73 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-2-chloro-4-fluoro-6-methylhepta-1,3,5-trienyl]butan-2-imine is sourced from PubChem (CID 139566359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).