N-tert-butylsulfanyl-1-[3-[cyclopentyl(difluoro)methyl]-2-fluorophenyl]ethanimine

C18H24F3NS — CID 174040917

IUPACN-tert-butylsulfanyl-1-[3-[cyclopentyl(difluoro)methyl]-2-fluorophenyl]ethanimine
SMILESCC(=NSC(C)(C)C)c1cccc(C(F)(F)C2CCCC2)c1F
InChIInChI=1S/C18H24F3NS/c1-12(22-23-17(2,3)4)14-10-7-11-15(16(14)19)18(20,21)13-8-5-6-9-13/h7,10-11,13H,5-6,8-9H2,1-4H3
InChIKeyWIYAYYAUFATHKW-UHFFFAOYSA-N
MW343.46 g/mol
LogP6.36
Rot. Bonds4

About N-tert-butylsulfanyl-1-[3-[cyclopentyl(difluoro)methyl]-2-fluorophenyl]ethanimine

N-tert-butylsulfanyl-1-[3-[cyclopentyl(difluoro)methyl]-2-fluorophenyl]ethanimine (PubChem CID 174040917) has the molecular formula C18H24F3NS and a molecular weight of 343.46 g/mol. Its IUPAC name is N-tert-butylsulfanyl-1-[3-[cyclopentyl(difluoro)methyl]-2-fluorophenyl]ethanimine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-1-[3-[cyclopentyl(difluoro)methyl]-2-fluorophenyl]ethanimine
PubChem CID174040917
Molecular FormulaC18H24F3NS
Molecular Weight343.46 g/mol
Exact Mass343.16
IUPAC NameN-tert-butylsulfanyl-1-[3-[cyclopentyl(difluoro)methyl]-2-fluorophenyl]ethanimine
SMILESCC(=NSC(C)(C)C)c1cccc(C(F)(F)C2CCCC2)c1F
InChIInChI=1S/C18H24F3NS/c1-12(22-23-17(2,3)4)14-10-7-11-15(16(14)19)18(20,21)13-8-5-6-9-13/h7,10-11,13H,5-6,8-9H2,1-4H3
InChIKeyWIYAYYAUFATHKW-UHFFFAOYSA-N
XLogP6.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.46
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[3-[cyclopentyl(difluoro)methyl]-2-fluorophenyl]ethanimine?
The IUPAC name of N-tert-butylsulfanyl-1-[3-[cyclopentyl(difluoro)methyl]-2-fluorophenyl]ethanimine (CID 174040917) is N-tert-butylsulfanyl-1-[3-[cyclopentyl(difluoro)methyl]-2-fluorophenyl]ethanimine.
What is the SMILES notation for N-tert-butylsulfanyl-1-[3-[cyclopentyl(difluoro)methyl]-2-fluorophenyl]ethanimine?
The canonical SMILES for N-tert-butylsulfanyl-1-[3-[cyclopentyl(difluoro)methyl]-2-fluorophenyl]ethanimine is CC(=NSC(C)(C)C)c1cccc(C(F)(F)C2CCCC2)c1F.
What is the InChIKey of N-tert-butylsulfanyl-1-[3-[cyclopentyl(difluoro)methyl]-2-fluorophenyl]ethanimine?
The InChIKey is WIYAYYAUFATHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NS/c1-12(22-23-17(2,3)4)14-10-7-11-15(16(14)19)18(20,21)13-8-5-6-9-13/h7,10-11,13H,5-6,8-9H2,1-4H3.
What are the key properties of N-tert-butylsulfanyl-1-[3-[cyclopentyl(difluoro)methyl]-2-fluorophenyl]ethanimine?
N-tert-butylsulfanyl-1-[3-[cyclopentyl(difluoro)methyl]-2-fluorophenyl]ethanimine has a molecular weight of 343.46 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-1-[3-[cyclopentyl(difluoro)methyl]-2-fluorophenyl]ethanimine is sourced from PubChem (CID 174040917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).