3-fluoro-N-[(4-methylthiophen-3-yl)methyl]propan-1-amine

C9H14FNS — CID 81105752

IUPAC3-fluoro-N-[(4-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCc1cscc1CNCCCF
InChIInChI=1S/C9H14FNS/c1-8-6-12-7-9(8)5-11-4-2-3-10/h6-7,11H,2-5H2,1H3
InChIKeyWZSWGDHUQGWZLX-UHFFFAOYSA-N
MW187.28 g/mol
LogP2.51
Rot. Bonds5

About 3-fluoro-N-[(4-methylthiophen-3-yl)methyl]propan-1-amine

3-fluoro-N-[(4-methylthiophen-3-yl)methyl]propan-1-amine (PubChem CID 81105752) has the molecular formula C9H14FNS and a molecular weight of 187.28 g/mol. Its IUPAC name is 3-fluoro-N-[(4-methylthiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[(4-methylthiophen-3-yl)methyl]propan-1-amine
PubChem CID81105752
Molecular FormulaC9H14FNS
Molecular Weight187.28 g/mol
Exact Mass187.08
IUPAC Name3-fluoro-N-[(4-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCc1cscc1CNCCCF
InChIInChI=1S/C9H14FNS/c1-8-6-12-7-9(8)5-11-4-2-3-10/h6-7,11H,2-5H2,1H3
InChIKeyWZSWGDHUQGWZLX-UHFFFAOYSA-N
XLogP2.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(4-methylthiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of 3-fluoro-N-[(4-methylthiophen-3-yl)methyl]propan-1-amine (CID 81105752) is 3-fluoro-N-[(4-methylthiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-fluoro-N-[(4-methylthiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for 3-fluoro-N-[(4-methylthiophen-3-yl)methyl]propan-1-amine is Cc1cscc1CNCCCF.
What is the InChIKey of 3-fluoro-N-[(4-methylthiophen-3-yl)methyl]propan-1-amine?
The InChIKey is WZSWGDHUQGWZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNS/c1-8-6-12-7-9(8)5-11-4-2-3-10/h6-7,11H,2-5H2,1H3.
What are the key properties of 3-fluoro-N-[(4-methylthiophen-3-yl)methyl]propan-1-amine?
3-fluoro-N-[(4-methylthiophen-3-yl)methyl]propan-1-amine has a molecular weight of 187.28 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(4-methylthiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 81105752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).