N-[(2-chloro-6-fluorophenyl)methyl]-2-phenylsulfanylethanamine

C15H15ClFNS — CID 60664734

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-2-phenylsulfanylethanamine
SMILESFc1cccc(Cl)c1CNCCSc1ccccc1
InChIInChI=1S/C15H15ClFNS/c16-14-7-4-8-15(17)13(14)11-18-9-10-19-12-5-2-1-3-6-12/h1-8,18H,9-11H2
InChIKeyACKGSEUVPQKSOW-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.36
Rot. Bonds6

About N-[(2-chloro-6-fluorophenyl)methyl]-2-phenylsulfanylethanamine

N-[(2-chloro-6-fluorophenyl)methyl]-2-phenylsulfanylethanamine (PubChem CID 60664734) has the molecular formula C15H15ClFNS and a molecular weight of 295.81 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-2-phenylsulfanylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-2-phenylsulfanylethanamine
PubChem CID60664734
Molecular FormulaC15H15ClFNS
Molecular Weight295.81 g/mol
Exact Mass295.06
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-2-phenylsulfanylethanamine
SMILESFc1cccc(Cl)c1CNCCSc1ccccc1
InChIInChI=1S/C15H15ClFNS/c16-14-7-4-8-15(17)13(14)11-18-9-10-19-12-5-2-1-3-6-12/h1-8,18H,9-11H2
InChIKeyACKGSEUVPQKSOW-UHFFFAOYSA-N
XLogP4.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.36
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-[(2-chloro-6-fluorophenyl)methyl]-2-phenylsulfanylethanamine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-phenylsulfanylethanamine (CID 60664734) is N-[(2-chloro-6-fluorophenyl)methyl]-2-phenylsulfanylethanamine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-2-phenylsulfanylethanamine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-2-phenylsulfanylethanamine is Fc1cccc(Cl)c1CNCCSc1ccccc1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-2-phenylsulfanylethanamine?
The InChIKey is ACKGSEUVPQKSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNS/c16-14-7-4-8-15(17)13(14)11-18-9-10-19-12-5-2-1-3-6-12/h1-8,18H,9-11H2.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-2-phenylsulfanylethanamine?
N-[(2-chloro-6-fluorophenyl)methyl]-2-phenylsulfanylethanamine has a molecular weight of 295.81 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-2-phenylsulfanylethanamine is sourced from PubChem (CID 60664734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).