N-[(1Z)-1-chloro-2-fluoro-3-methylbuta-1,3-dienyl]methanimine

C6H7ClFN — CID 172614290

IUPACN-[(1Z)-1-chloro-2-fluoro-3-methylbuta-1,3-dienyl]methanimine
SMILESC=N/C(Cl)=C(/F)C(=C)C
InChIInChI=1S/C6H7ClFN/c1-4(2)5(8)6(7)9-3/h1,3H2,2H3/b6-5+
InChIKeyHEIYODVDKGBALJ-AATRIKPKSA-N
MW147.58 g/mol
LogP2.64
Rot. Bonds2

About N-[(1Z)-1-chloro-2-fluoro-3-methylbuta-1,3-dienyl]methanimine

N-[(1Z)-1-chloro-2-fluoro-3-methylbuta-1,3-dienyl]methanimine (PubChem CID 172614290) has the molecular formula C6H7ClFN and a molecular weight of 147.58 g/mol. Its IUPAC name is N-[(1Z)-1-chloro-2-fluoro-3-methylbuta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1Z)-1-chloro-2-fluoro-3-methylbuta-1,3-dienyl]methanimine
PubChem CID172614290
Molecular FormulaC6H7ClFN
Molecular Weight147.58 g/mol
Exact Mass147.03
IUPAC NameN-[(1Z)-1-chloro-2-fluoro-3-methylbuta-1,3-dienyl]methanimine
SMILESC=N/C(Cl)=C(/F)C(=C)C
InChIInChI=1S/C6H7ClFN/c1-4(2)5(8)6(7)9-3/h1,3H2,2H3/b6-5+
InChIKeyHEIYODVDKGBALJ-AATRIKPKSA-N
XLogP2.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.58
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-chloro-2-fluoro-3-methylbuta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1Z)-1-chloro-2-fluoro-3-methylbuta-1,3-dienyl]methanimine (CID 172614290) is N-[(1Z)-1-chloro-2-fluoro-3-methylbuta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1Z)-1-chloro-2-fluoro-3-methylbuta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1Z)-1-chloro-2-fluoro-3-methylbuta-1,3-dienyl]methanimine is C=N/C(Cl)=C(/F)C(=C)C.
What is the InChIKey of N-[(1Z)-1-chloro-2-fluoro-3-methylbuta-1,3-dienyl]methanimine?
The InChIKey is HEIYODVDKGBALJ-AATRIKPKSA-N. The full InChI is InChI=1S/C6H7ClFN/c1-4(2)5(8)6(7)9-3/h1,3H2,2H3/b6-5+.
What are the key properties of N-[(1Z)-1-chloro-2-fluoro-3-methylbuta-1,3-dienyl]methanimine?
N-[(1Z)-1-chloro-2-fluoro-3-methylbuta-1,3-dienyl]methanimine has a molecular weight of 147.58 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-chloro-2-fluoro-3-methylbuta-1,3-dienyl]methanimine is sourced from PubChem (CID 172614290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).