1-(4-chloro-2-fluorocyclohepta-1,3,6-trien-1-yl)ethanimine

C9H9ClFN — CID 138486907

IUPAC1-(4-chloro-2-fluorocyclohepta-1,3,6-trien-1-yl)ethanimine
SMILES[H]/N=C(\C)C1=C(F)C=C(Cl)CC=C1
InChIInChI=1S/C9H9ClFN/c1-6(12)8-4-2-3-7(10)5-9(8)11/h2,4-5,12H,3H2,1H3/b12-6+
InChIKeyHSIQSROFCHDMRX-WUXMJOGZSA-N
MW185.63 g/mol
LogP3.33
Rot. Bonds1

About 1-(4-chloro-2-fluorocyclohepta-1,3,6-trien-1-yl)ethanimine

1-(4-chloro-2-fluorocyclohepta-1,3,6-trien-1-yl)ethanimine (PubChem CID 138486907) has the molecular formula C9H9ClFN and a molecular weight of 185.63 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorocyclohepta-1,3,6-trien-1-yl)ethanimine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorocyclohepta-1,3,6-trien-1-yl)ethanimine
PubChem CID138486907
Molecular FormulaC9H9ClFN
Molecular Weight185.63 g/mol
Exact Mass185.04
IUPAC Name1-(4-chloro-2-fluorocyclohepta-1,3,6-trien-1-yl)ethanimine
SMILES[H]/N=C(\C)C1=C(F)C=C(Cl)CC=C1
InChIInChI=1S/C9H9ClFN/c1-6(12)8-4-2-3-7(10)5-9(8)11/h2,4-5,12H,3H2,1H3/b12-6+
InChIKeyHSIQSROFCHDMRX-WUXMJOGZSA-N
XLogP3.33
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.63
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorocyclohepta-1,3,6-trien-1-yl)ethanimine?
The IUPAC name of 1-(4-chloro-2-fluorocyclohepta-1,3,6-trien-1-yl)ethanimine (CID 138486907) is 1-(4-chloro-2-fluorocyclohepta-1,3,6-trien-1-yl)ethanimine.
What is the SMILES notation for 1-(4-chloro-2-fluorocyclohepta-1,3,6-trien-1-yl)ethanimine?
The canonical SMILES for 1-(4-chloro-2-fluorocyclohepta-1,3,6-trien-1-yl)ethanimine is [H]/N=C(\C)C1=C(F)C=C(Cl)CC=C1.
What is the InChIKey of 1-(4-chloro-2-fluorocyclohepta-1,3,6-trien-1-yl)ethanimine?
The InChIKey is HSIQSROFCHDMRX-WUXMJOGZSA-N. The full InChI is InChI=1S/C9H9ClFN/c1-6(12)8-4-2-3-7(10)5-9(8)11/h2,4-5,12H,3H2,1H3/b12-6+.
What are the key properties of 1-(4-chloro-2-fluorocyclohepta-1,3,6-trien-1-yl)ethanimine?
1-(4-chloro-2-fluorocyclohepta-1,3,6-trien-1-yl)ethanimine has a molecular weight of 185.63 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorocyclohepta-1,3,6-trien-1-yl)ethanimine is sourced from PubChem (CID 138486907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).