N-[(2Z,4E)-2-chloro-4-fluorohepta-2,4-dien-3-yl]methanimine

C8H11ClFN — CID 139341031

IUPACN-[(2Z,4E)-2-chloro-4-fluorohepta-2,4-dien-3-yl]methanimine
SMILESC=NC(=C(/C)Cl)/C(F)=C\CC
InChIInChI=1S/C8H11ClFN/c1-4-5-7(10)8(11-3)6(2)9/h5H,3-4H2,1-2H3/b7-5+,8-6-
InChIKeyCSJWOBGBZBLQQG-YMBWGVAGSA-N
MW175.63 g/mol
LogP3.42
Rot. Bonds3

About N-[(2Z,4E)-2-chloro-4-fluorohepta-2,4-dien-3-yl]methanimine

N-[(2Z,4E)-2-chloro-4-fluorohepta-2,4-dien-3-yl]methanimine (PubChem CID 139341031) has the molecular formula C8H11ClFN and a molecular weight of 175.63 g/mol. Its IUPAC name is N-[(2Z,4E)-2-chloro-4-fluorohepta-2,4-dien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(2Z,4E)-2-chloro-4-fluorohepta-2,4-dien-3-yl]methanimine
PubChem CID139341031
Molecular FormulaC8H11ClFN
Molecular Weight175.63 g/mol
Exact Mass175.06
IUPAC NameN-[(2Z,4E)-2-chloro-4-fluorohepta-2,4-dien-3-yl]methanimine
SMILESC=NC(=C(/C)Cl)/C(F)=C\CC
InChIInChI=1S/C8H11ClFN/c1-4-5-7(10)8(11-3)6(2)9/h5H,3-4H2,1-2H3/b7-5+,8-6-
InChIKeyCSJWOBGBZBLQQG-YMBWGVAGSA-N
XLogP3.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.63
LogP ≤ 53.42
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-[(2Z,4E)-2-chloro-4-fluorohepta-2,4-dien-3-yl]methanimine?
The IUPAC name of N-[(2Z,4E)-2-chloro-4-fluorohepta-2,4-dien-3-yl]methanimine (CID 139341031) is N-[(2Z,4E)-2-chloro-4-fluorohepta-2,4-dien-3-yl]methanimine.
What is the SMILES notation for N-[(2Z,4E)-2-chloro-4-fluorohepta-2,4-dien-3-yl]methanimine?
The canonical SMILES for N-[(2Z,4E)-2-chloro-4-fluorohepta-2,4-dien-3-yl]methanimine is C=NC(=C(/C)Cl)/C(F)=C\CC.
What is the InChIKey of N-[(2Z,4E)-2-chloro-4-fluorohepta-2,4-dien-3-yl]methanimine?
The InChIKey is CSJWOBGBZBLQQG-YMBWGVAGSA-N. The full InChI is InChI=1S/C8H11ClFN/c1-4-5-7(10)8(11-3)6(2)9/h5H,3-4H2,1-2H3/b7-5+,8-6-.
What are the key properties of N-[(2Z,4E)-2-chloro-4-fluorohepta-2,4-dien-3-yl]methanimine?
N-[(2Z,4E)-2-chloro-4-fluorohepta-2,4-dien-3-yl]methanimine has a molecular weight of 175.63 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-2-chloro-4-fluorohepta-2,4-dien-3-yl]methanimine is sourced from PubChem (CID 139341031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).