N-tert-butylsulfanyl-1-(4-fluorophenyl)ethanamine

C12H18FNS — CID 163960360

IUPACN-tert-butylsulfanyl-1-(4-fluorophenyl)ethanamine
SMILESCC(NSC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C12H18FNS/c1-9(14-15-12(2,3)4)10-5-7-11(13)8-6-10/h5-9,14H,1-4H3
InChIKeySGXFEDMDALGOTI-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.92
Rot. Bonds3

About N-tert-butylsulfanyl-1-(4-fluorophenyl)ethanamine

N-tert-butylsulfanyl-1-(4-fluorophenyl)ethanamine (PubChem CID 163960360) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is N-tert-butylsulfanyl-1-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-1-(4-fluorophenyl)ethanamine
PubChem CID163960360
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC NameN-tert-butylsulfanyl-1-(4-fluorophenyl)ethanamine
SMILESCC(NSC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C12H18FNS/c1-9(14-15-12(2,3)4)10-5-7-11(13)8-6-10/h5-9,14H,1-4H3
InChIKeySGXFEDMDALGOTI-UHFFFAOYSA-N
XLogP3.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-1-(4-fluorophenyl)ethanamine?
The IUPAC name of N-tert-butylsulfanyl-1-(4-fluorophenyl)ethanamine (CID 163960360) is N-tert-butylsulfanyl-1-(4-fluorophenyl)ethanamine.
What is the SMILES notation for N-tert-butylsulfanyl-1-(4-fluorophenyl)ethanamine?
The canonical SMILES for N-tert-butylsulfanyl-1-(4-fluorophenyl)ethanamine is CC(NSC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of N-tert-butylsulfanyl-1-(4-fluorophenyl)ethanamine?
The InChIKey is SGXFEDMDALGOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS/c1-9(14-15-12(2,3)4)10-5-7-11(13)8-6-10/h5-9,14H,1-4H3.
What are the key properties of N-tert-butylsulfanyl-1-(4-fluorophenyl)ethanamine?
N-tert-butylsulfanyl-1-(4-fluorophenyl)ethanamine has a molecular weight of 227.35 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-1-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 163960360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).