2-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine

C13H18FNS — CID 107131138

IUPAC2-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine
SMILESFc1ccc(CCNCC2CCSC2)cc1
InChIInChI=1S/C13H18FNS/c14-13-3-1-11(2-4-13)5-7-15-9-12-6-8-16-10-12/h1-4,12,15H,5-10H2
InChIKeyCKHZJOGCRXNKDQ-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.71
Rot. Bonds5

About 2-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine

2-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine (PubChem CID 107131138) has the molecular formula C13H18FNS and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine
PubChem CID107131138
Molecular FormulaC13H18FNS
Molecular Weight239.36 g/mol
Exact Mass239.11
IUPAC Name2-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine
SMILESFc1ccc(CCNCC2CCSC2)cc1
InChIInChI=1S/C13H18FNS/c14-13-3-1-11(2-4-13)5-7-15-9-12-6-8-16-10-12/h1-4,12,15H,5-10H2
InChIKeyCKHZJOGCRXNKDQ-UHFFFAOYSA-N
XLogP2.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.71
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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Related Compounds

4-[2-(thiolan-3-ylmethylamino)ethyl]phenol
CID 107131937
N-(cyclopentylmethyl)-2-(4-fluorophenyl)ethanamine
CID 61342806
2-(4-fluorophenyl)-N-(oxan-4-ylmethyl)ethanamine
CID 55066017
N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107132101
(1R)-1-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132261
2-(4-fluorophenyl)-N-[(1-methylpiperidin-3-yl)methyl]ethanamine
CID 62656306
N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131239
2-(4-fluorophenyl)-N-(piperidin-2-ylmethyl)ethanamine
CID 106632818
1-(4-fluorophenoxy)-3-(thiolan-3-ylmethylamino)propan-2-ol
CID 107166000
2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221637
N-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295164
2-(1-methyl-1,2,4-triazol-3-yl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132248

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine?
The IUPAC name of 2-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine (CID 107131138) is 2-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine is Fc1ccc(CCNCC2CCSC2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine?
The InChIKey is CKHZJOGCRXNKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNS/c14-13-3-1-11(2-4-13)5-7-15-9-12-6-8-16-10-12/h1-4,12,15H,5-10H2.
What are the key properties of 2-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine?
2-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine has a molecular weight of 239.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 107131138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).