N-[1-(3-chloro-5-fluoro-2-methylphenyl)ethenyl]-N-(3-iminoprop-1-en-2-yl)but-1-en-2-amine

C16H18ClFN2 — CID 139564544

IUPACN-[1-(3-chloro-5-fluoro-2-methylphenyl)ethenyl]-N-(3-iminoprop-1-en-2-yl)but-1-en-2-amine
SMILES[H]/N=C/C(=C)N(C(=C)CC)C(=C)c1cc(F)cc(Cl)c1C
InChIInChI=1S/C16H18ClFN2/c1-6-10(2)20(11(3)9-19)13(5)15-7-14(18)8-16(17)12(15)4/h7-9,19H,2-3,5-6H2,1,4H3/b19-9+
InChIKeyMHTUCVAGBRNGBF-DJKKODMXSA-N
MW292.79 g/mol
LogP5.15
Rot. Bonds6

About N-[1-(3-chloro-5-fluoro-2-methylphenyl)ethenyl]-N-(3-iminoprop-1-en-2-yl)but-1-en-2-amine

N-[1-(3-chloro-5-fluoro-2-methylphenyl)ethenyl]-N-(3-iminoprop-1-en-2-yl)but-1-en-2-amine (PubChem CID 139564544) has the molecular formula C16H18ClFN2 and a molecular weight of 292.79 g/mol. Its IUPAC name is N-[1-(3-chloro-5-fluoro-2-methylphenyl)ethenyl]-N-(3-iminoprop-1-en-2-yl)but-1-en-2-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-5-fluoro-2-methylphenyl)ethenyl]-N-(3-iminoprop-1-en-2-yl)but-1-en-2-amine
PubChem CID139564544
Molecular FormulaC16H18ClFN2
Molecular Weight292.79 g/mol
Exact Mass292.11
IUPAC NameN-[1-(3-chloro-5-fluoro-2-methylphenyl)ethenyl]-N-(3-iminoprop-1-en-2-yl)but-1-en-2-amine
SMILES[H]/N=C/C(=C)N(C(=C)CC)C(=C)c1cc(F)cc(Cl)c1C
InChIInChI=1S/C16H18ClFN2/c1-6-10(2)20(11(3)9-19)13(5)15-7-14(18)8-16(17)12(15)4/h7-9,19H,2-3,5-6H2,1,4H3/b19-9+
InChIKeyMHTUCVAGBRNGBF-DJKKODMXSA-N
XLogP5.15
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.79
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[1-(3-chloro-5-fluoro-2-methylphenyl)ethenyl]-N-(3-iminoprop-1-en-2-yl)but-1-en-2-amine?
The IUPAC name of N-[1-(3-chloro-5-fluoro-2-methylphenyl)ethenyl]-N-(3-iminoprop-1-en-2-yl)but-1-en-2-amine (CID 139564544) is N-[1-(3-chloro-5-fluoro-2-methylphenyl)ethenyl]-N-(3-iminoprop-1-en-2-yl)but-1-en-2-amine.
What is the SMILES notation for N-[1-(3-chloro-5-fluoro-2-methylphenyl)ethenyl]-N-(3-iminoprop-1-en-2-yl)but-1-en-2-amine?
The canonical SMILES for N-[1-(3-chloro-5-fluoro-2-methylphenyl)ethenyl]-N-(3-iminoprop-1-en-2-yl)but-1-en-2-amine is [H]/N=C/C(=C)N(C(=C)CC)C(=C)c1cc(F)cc(Cl)c1C.
What is the InChIKey of N-[1-(3-chloro-5-fluoro-2-methylphenyl)ethenyl]-N-(3-iminoprop-1-en-2-yl)but-1-en-2-amine?
The InChIKey is MHTUCVAGBRNGBF-DJKKODMXSA-N. The full InChI is InChI=1S/C16H18ClFN2/c1-6-10(2)20(11(3)9-19)13(5)15-7-14(18)8-16(17)12(15)4/h7-9,19H,2-3,5-6H2,1,4H3/b19-9+.
What are the key properties of N-[1-(3-chloro-5-fluoro-2-methylphenyl)ethenyl]-N-(3-iminoprop-1-en-2-yl)but-1-en-2-amine?
N-[1-(3-chloro-5-fluoro-2-methylphenyl)ethenyl]-N-(3-iminoprop-1-en-2-yl)but-1-en-2-amine has a molecular weight of 292.79 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-5-fluoro-2-methylphenyl)ethenyl]-N-(3-iminoprop-1-en-2-yl)but-1-en-2-amine is sourced from PubChem (CID 139564544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).