N-[(4-fluorophenyl)methyl]-2-(2-methylpropylsulfanyl)ethanamine

C13H20FNS — CID 115768988

IUPACN-[(4-fluorophenyl)methyl]-2-(2-methylpropylsulfanyl)ethanamine
SMILESCC(C)CSCCNCc1ccc(F)cc1
InChIInChI=1S/C13H20FNS/c1-11(2)10-16-8-7-15-9-12-3-5-13(14)6-4-12/h3-6,11,15H,7-10H2,1-2H3
InChIKeyQRFBNNWXRAZVMP-UHFFFAOYSA-N
MW241.38 g/mol
LogP3.30
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-2-(2-methylpropylsulfanyl)ethanamine

N-[(4-fluorophenyl)methyl]-2-(2-methylpropylsulfanyl)ethanamine (PubChem CID 115768988) has the molecular formula C13H20FNS and a molecular weight of 241.38 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(2-methylpropylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(2-methylpropylsulfanyl)ethanamine
PubChem CID115768988
Molecular FormulaC13H20FNS
Molecular Weight241.38 g/mol
Exact Mass241.13
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(2-methylpropylsulfanyl)ethanamine
SMILESCC(C)CSCCNCc1ccc(F)cc1
InChIInChI=1S/C13H20FNS/c1-11(2)10-16-8-7-15-9-12-3-5-13(14)6-4-12/h3-6,11,15H,7-10H2,1-2H3
InChIKeyQRFBNNWXRAZVMP-UHFFFAOYSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 53.30
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 N-[(4-fluorophenyl)methyl]-2-(2-methylpropylsulfanyl)ethanamine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(2-methylpropylsulfanyl)ethanamine (CID 115768988) is N-[(4-fluorophenyl)methyl]-2-(2-methylpropylsulfanyl)ethanamine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(2-methylpropylsulfanyl)ethanamine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(2-methylpropylsulfanyl)ethanamine is CC(C)CSCCNCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(2-methylpropylsulfanyl)ethanamine?
The InChIKey is QRFBNNWXRAZVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNS/c1-11(2)10-16-8-7-15-9-12-3-5-13(14)6-4-12/h3-6,11,15H,7-10H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(2-methylpropylsulfanyl)ethanamine?
N-[(4-fluorophenyl)methyl]-2-(2-methylpropylsulfanyl)ethanamine has a molecular weight of 241.38 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(2-methylpropylsulfanyl)ethanamine is sourced from PubChem (CID 115768988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).