N-tert-butylsulfanyl-N-(2,2-difluoroethyl)-3-methylcyclopentan-1-amine

C12H23F2NS — CID 154971724

IUPACN-tert-butylsulfanyl-N-(2,2-difluoroethyl)-3-methylcyclopentan-1-amine
SMILESCC1CCC(N(CC(F)F)SC(C)(C)C)C1
InChIInChI=1S/C12H23F2NS/c1-9-5-6-10(7-9)15(8-11(13)14)16-12(2,3)4/h9-11H,5-8H2,1-4H3
InChIKeyJYIVNHWTGOHBCF-UHFFFAOYSA-N
MW251.39 g/mol
LogP4.19
Rot. Bonds4

About N-tert-butylsulfanyl-N-(2,2-difluoroethyl)-3-methylcyclopentan-1-amine

N-tert-butylsulfanyl-N-(2,2-difluoroethyl)-3-methylcyclopentan-1-amine (PubChem CID 154971724) has the molecular formula C12H23F2NS and a molecular weight of 251.39 g/mol. Its IUPAC name is N-tert-butylsulfanyl-N-(2,2-difluoroethyl)-3-methylcyclopentan-1-amine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-N-(2,2-difluoroethyl)-3-methylcyclopentan-1-amine
PubChem CID154971724
Molecular FormulaC12H23F2NS
Molecular Weight251.39 g/mol
Exact Mass251.15
IUPAC NameN-tert-butylsulfanyl-N-(2,2-difluoroethyl)-3-methylcyclopentan-1-amine
SMILESCC1CCC(N(CC(F)F)SC(C)(C)C)C1
InChIInChI=1S/C12H23F2NS/c1-9-5-6-10(7-9)15(8-11(13)14)16-12(2,3)4/h9-11H,5-8H2,1-4H3
InChIKeyJYIVNHWTGOHBCF-UHFFFAOYSA-N
XLogP4.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
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-N-(2,2-difluoroethyl)-3-methylcyclopentan-1-amine?
The IUPAC name of N-tert-butylsulfanyl-N-(2,2-difluoroethyl)-3-methylcyclopentan-1-amine (CID 154971724) is N-tert-butylsulfanyl-N-(2,2-difluoroethyl)-3-methylcyclopentan-1-amine.
What is the SMILES notation for N-tert-butylsulfanyl-N-(2,2-difluoroethyl)-3-methylcyclopentan-1-amine?
The canonical SMILES for N-tert-butylsulfanyl-N-(2,2-difluoroethyl)-3-methylcyclopentan-1-amine is CC1CCC(N(CC(F)F)SC(C)(C)C)C1.
What is the InChIKey of N-tert-butylsulfanyl-N-(2,2-difluoroethyl)-3-methylcyclopentan-1-amine?
The InChIKey is JYIVNHWTGOHBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2NS/c1-9-5-6-10(7-9)15(8-11(13)14)16-12(2,3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of N-tert-butylsulfanyl-N-(2,2-difluoroethyl)-3-methylcyclopentan-1-amine?
N-tert-butylsulfanyl-N-(2,2-difluoroethyl)-3-methylcyclopentan-1-amine has a molecular weight of 251.39 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-N-(2,2-difluoroethyl)-3-methylcyclopentan-1-amine is sourced from PubChem (CID 154971724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).