(3E)-3-chloro-5-fluoro-6-methylhepta-3,5-dien-2-imine

C8H11ClFN — CID 138668339

IUPAC(3E)-3-chloro-5-fluoro-6-methylhepta-3,5-dien-2-imine
SMILES[H]/N=C(C)/C(Cl)=C\C(F)=C(C)C
InChIInChI=1S/C8H11ClFN/c1-5(2)8(10)4-7(9)6(3)11/h4,11H,1-3H3/b7-4+,11-6+
InChIKeyFSXUZOAGRHMBSC-UTJSZMBVSA-N
MW175.63 g/mol
LogP3.41
Rot. Bonds2

About (3E)-3-chloro-5-fluoro-6-methylhepta-3,5-dien-2-imine

(3E)-3-chloro-5-fluoro-6-methylhepta-3,5-dien-2-imine (PubChem CID 138668339) has the molecular formula C8H11ClFN and a molecular weight of 175.63 g/mol. Its IUPAC name is (3E)-3-chloro-5-fluoro-6-methylhepta-3,5-dien-2-imine.

Molecular Properties

Compound Name(3E)-3-chloro-5-fluoro-6-methylhepta-3,5-dien-2-imine
PubChem CID138668339
Molecular FormulaC8H11ClFN
Molecular Weight175.63 g/mol
Exact Mass175.06
IUPAC Name(3E)-3-chloro-5-fluoro-6-methylhepta-3,5-dien-2-imine
SMILES[H]/N=C(C)/C(Cl)=C\C(F)=C(C)C
InChIInChI=1S/C8H11ClFN/c1-5(2)8(10)4-7(9)6(3)11/h4,11H,1-3H3/b7-4+,11-6+
InChIKeyFSXUZOAGRHMBSC-UTJSZMBVSA-N
XLogP3.41
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.63
LogP ≤ 53.41
H-Bond Donors ≤ 51
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 (3E)-3-chloro-5-fluoro-6-methylhepta-3,5-dien-2-imine?
The IUPAC name of (3E)-3-chloro-5-fluoro-6-methylhepta-3,5-dien-2-imine (CID 138668339) is (3E)-3-chloro-5-fluoro-6-methylhepta-3,5-dien-2-imine.
What is the SMILES notation for (3E)-3-chloro-5-fluoro-6-methylhepta-3,5-dien-2-imine?
The canonical SMILES for (3E)-3-chloro-5-fluoro-6-methylhepta-3,5-dien-2-imine is [H]/N=C(C)/C(Cl)=C\C(F)=C(C)C.
What is the InChIKey of (3E)-3-chloro-5-fluoro-6-methylhepta-3,5-dien-2-imine?
The InChIKey is FSXUZOAGRHMBSC-UTJSZMBVSA-N. The full InChI is InChI=1S/C8H11ClFN/c1-5(2)8(10)4-7(9)6(3)11/h4,11H,1-3H3/b7-4+,11-6+.
What are the key properties of (3E)-3-chloro-5-fluoro-6-methylhepta-3,5-dien-2-imine?
(3E)-3-chloro-5-fluoro-6-methylhepta-3,5-dien-2-imine has a molecular weight of 175.63 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-chloro-5-fluoro-6-methylhepta-3,5-dien-2-imine is sourced from PubChem (CID 138668339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).