N-[[5-fluoro-2-(5-propan-2-ylthiophen-2-yl)phenyl]methyl]propan-1-imine

C17H20FNS — CID 164918326

IUPACN-[[5-fluoro-2-(5-propan-2-ylthiophen-2-yl)phenyl]methyl]propan-1-imine
SMILESCC/C=N/Cc1cc(F)ccc1-c1ccc(C(C)C)s1
InChIInChI=1S/C17H20FNS/c1-4-9-19-11-13-10-14(18)5-6-15(13)17-8-7-16(20-17)12(2)3/h5-10,12H,4,11H2,1-3H3/b19-9+
InChIKeyYMXNHFRTGAFJDP-DJKKODMXSA-N
MW289.42 g/mol
LogP5.66
Rot. Bonds5

About N-[[5-fluoro-2-(5-propan-2-ylthiophen-2-yl)phenyl]methyl]propan-1-imine

N-[[5-fluoro-2-(5-propan-2-ylthiophen-2-yl)phenyl]methyl]propan-1-imine (PubChem CID 164918326) has the molecular formula C17H20FNS and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[[5-fluoro-2-(5-propan-2-ylthiophen-2-yl)phenyl]methyl]propan-1-imine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(5-propan-2-ylthiophen-2-yl)phenyl]methyl]propan-1-imine
PubChem CID164918326
Molecular FormulaC17H20FNS
Molecular Weight289.42 g/mol
Exact Mass289.13
IUPAC NameN-[[5-fluoro-2-(5-propan-2-ylthiophen-2-yl)phenyl]methyl]propan-1-imine
SMILESCC/C=N/Cc1cc(F)ccc1-c1ccc(C(C)C)s1
InChIInChI=1S/C17H20FNS/c1-4-9-19-11-13-10-14(18)5-6-15(13)17-8-7-16(20-17)12(2)3/h5-10,12H,4,11H2,1-3H3/b19-9+
InChIKeyYMXNHFRTGAFJDP-DJKKODMXSA-N
XLogP5.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.42
LogP ≤ 55.66
H-Bond Donors ≤ 50
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-[[5-fluoro-2-(5-propan-2-ylthiophen-2-yl)phenyl]methyl]propan-1-imine?
The IUPAC name of N-[[5-fluoro-2-(5-propan-2-ylthiophen-2-yl)phenyl]methyl]propan-1-imine (CID 164918326) is N-[[5-fluoro-2-(5-propan-2-ylthiophen-2-yl)phenyl]methyl]propan-1-imine.
What is the SMILES notation for N-[[5-fluoro-2-(5-propan-2-ylthiophen-2-yl)phenyl]methyl]propan-1-imine?
The canonical SMILES for N-[[5-fluoro-2-(5-propan-2-ylthiophen-2-yl)phenyl]methyl]propan-1-imine is CC/C=N/Cc1cc(F)ccc1-c1ccc(C(C)C)s1.
What is the InChIKey of N-[[5-fluoro-2-(5-propan-2-ylthiophen-2-yl)phenyl]methyl]propan-1-imine?
The InChIKey is YMXNHFRTGAFJDP-DJKKODMXSA-N. The full InChI is InChI=1S/C17H20FNS/c1-4-9-19-11-13-10-14(18)5-6-15(13)17-8-7-16(20-17)12(2)3/h5-10,12H,4,11H2,1-3H3/b19-9+.
What are the key properties of N-[[5-fluoro-2-(5-propan-2-ylthiophen-2-yl)phenyl]methyl]propan-1-imine?
N-[[5-fluoro-2-(5-propan-2-ylthiophen-2-yl)phenyl]methyl]propan-1-imine has a molecular weight of 289.42 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(5-propan-2-ylthiophen-2-yl)phenyl]methyl]propan-1-imine is sourced from PubChem (CID 164918326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).