(Z)-N-[(1E)-3-chloro-4-fluoro-5-methylhexa-1,3-dienyl]hept-4-en-3-imine

C14H21ClFN — CID 123885784

IUPAC(Z)-N-[(1E)-3-chloro-4-fluoro-5-methylhexa-1,3-dienyl]hept-4-en-3-imine
SMILESCC/C=C\C(CC)=N\C=C\C(Cl)=C(F)C(C)C
InChIInChI=1S/C14H21ClFN/c1-5-7-8-12(6-2)17-10-9-13(15)14(16)11(3)4/h7-11H,5-6H2,1-4H3/b8-7-,10-9+,14-13?,17-12+
InChIKeyUCOATEJPSHGRNC-CLJIBAHQSA-N
MW257.78 g/mol
LogP5.39
Rot. Bonds6

About (Z)-N-[(1E)-3-chloro-4-fluoro-5-methylhexa-1,3-dienyl]hept-4-en-3-imine

(Z)-N-[(1E)-3-chloro-4-fluoro-5-methylhexa-1,3-dienyl]hept-4-en-3-imine (PubChem CID 123885784) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is (Z)-N-[(1E)-3-chloro-4-fluoro-5-methylhexa-1,3-dienyl]hept-4-en-3-imine.

Molecular Properties

Compound Name(Z)-N-[(1E)-3-chloro-4-fluoro-5-methylhexa-1,3-dienyl]hept-4-en-3-imine
PubChem CID123885784
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name(Z)-N-[(1E)-3-chloro-4-fluoro-5-methylhexa-1,3-dienyl]hept-4-en-3-imine
SMILESCC/C=C\C(CC)=N\C=C\C(Cl)=C(F)C(C)C
InChIInChI=1S/C14H21ClFN/c1-5-7-8-12(6-2)17-10-9-13(15)14(16)11(3)4/h7-11H,5-6H2,1-4H3/b8-7-,10-9+,14-13?,17-12+
InChIKeyUCOATEJPSHGRNC-CLJIBAHQSA-N
XLogP5.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.78
LogP ≤ 55.39
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 (Z)-N-[(1E)-3-chloro-4-fluoro-5-methylhexa-1,3-dienyl]hept-4-en-3-imine?
The IUPAC name of (Z)-N-[(1E)-3-chloro-4-fluoro-5-methylhexa-1,3-dienyl]hept-4-en-3-imine (CID 123885784) is (Z)-N-[(1E)-3-chloro-4-fluoro-5-methylhexa-1,3-dienyl]hept-4-en-3-imine.
What is the SMILES notation for (Z)-N-[(1E)-3-chloro-4-fluoro-5-methylhexa-1,3-dienyl]hept-4-en-3-imine?
The canonical SMILES for (Z)-N-[(1E)-3-chloro-4-fluoro-5-methylhexa-1,3-dienyl]hept-4-en-3-imine is CC/C=C\C(CC)=N\C=C\C(Cl)=C(F)C(C)C.
What is the InChIKey of (Z)-N-[(1E)-3-chloro-4-fluoro-5-methylhexa-1,3-dienyl]hept-4-en-3-imine?
The InChIKey is UCOATEJPSHGRNC-CLJIBAHQSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-5-7-8-12(6-2)17-10-9-13(15)14(16)11(3)4/h7-11H,5-6H2,1-4H3/b8-7-,10-9+,14-13?,17-12+.
What are the key properties of (Z)-N-[(1E)-3-chloro-4-fluoro-5-methylhexa-1,3-dienyl]hept-4-en-3-imine?
(Z)-N-[(1E)-3-chloro-4-fluoro-5-methylhexa-1,3-dienyl]hept-4-en-3-imine has a molecular weight of 257.78 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(1E)-3-chloro-4-fluoro-5-methylhexa-1,3-dienyl]hept-4-en-3-imine is sourced from PubChem (CID 123885784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).