2-[3-but-1-en-2-yl-5-(fluoromethyl)thiophen-2-yl]propan-1-imine

C12H16FNS — CID 166785538

IUPAC2-[3-but-1-en-2-yl-5-(fluoromethyl)thiophen-2-yl]propan-1-imine
SMILES[H]/N=C/C(C)c1sc(CF)cc1C(=C)CC
InChIInChI=1S/C12H16FNS/c1-4-8(2)11-5-10(6-13)15-12(11)9(3)7-14/h5,7,9,14H,2,4,6H2,1,3H3/b14-7+
InChIKeyUYNLNLVZMURCNI-VGOFMYFVSA-N
MW225.33 g/mol
LogP4.39
Rot. Bonds5

About 2-[3-but-1-en-2-yl-5-(fluoromethyl)thiophen-2-yl]propan-1-imine

2-[3-but-1-en-2-yl-5-(fluoromethyl)thiophen-2-yl]propan-1-imine (PubChem CID 166785538) has the molecular formula C12H16FNS and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-[3-but-1-en-2-yl-5-(fluoromethyl)thiophen-2-yl]propan-1-imine.

Molecular Properties

Compound Name2-[3-but-1-en-2-yl-5-(fluoromethyl)thiophen-2-yl]propan-1-imine
PubChem CID166785538
Molecular FormulaC12H16FNS
Molecular Weight225.33 g/mol
Exact Mass225.10
IUPAC Name2-[3-but-1-en-2-yl-5-(fluoromethyl)thiophen-2-yl]propan-1-imine
SMILES[H]/N=C/C(C)c1sc(CF)cc1C(=C)CC
InChIInChI=1S/C12H16FNS/c1-4-8(2)11-5-10(6-13)15-12(11)9(3)7-14/h5,7,9,14H,2,4,6H2,1,3H3/b14-7+
InChIKeyUYNLNLVZMURCNI-VGOFMYFVSA-N
XLogP4.39
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 54.39
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 2-[3-but-1-en-2-yl-5-(fluoromethyl)thiophen-2-yl]propan-1-imine?
The IUPAC name of 2-[3-but-1-en-2-yl-5-(fluoromethyl)thiophen-2-yl]propan-1-imine (CID 166785538) is 2-[3-but-1-en-2-yl-5-(fluoromethyl)thiophen-2-yl]propan-1-imine.
What is the SMILES notation for 2-[3-but-1-en-2-yl-5-(fluoromethyl)thiophen-2-yl]propan-1-imine?
The canonical SMILES for 2-[3-but-1-en-2-yl-5-(fluoromethyl)thiophen-2-yl]propan-1-imine is [H]/N=C/C(C)c1sc(CF)cc1C(=C)CC.
What is the InChIKey of 2-[3-but-1-en-2-yl-5-(fluoromethyl)thiophen-2-yl]propan-1-imine?
The InChIKey is UYNLNLVZMURCNI-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H16FNS/c1-4-8(2)11-5-10(6-13)15-12(11)9(3)7-14/h5,7,9,14H,2,4,6H2,1,3H3/b14-7+.
What are the key properties of 2-[3-but-1-en-2-yl-5-(fluoromethyl)thiophen-2-yl]propan-1-imine?
2-[3-but-1-en-2-yl-5-(fluoromethyl)thiophen-2-yl]propan-1-imine has a molecular weight of 225.33 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-but-1-en-2-yl-5-(fluoromethyl)thiophen-2-yl]propan-1-imine is sourced from PubChem (CID 166785538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).