1-[3-[(2,2-difluoroethylamino)methyl]pyrrolidin-1-yl]ethanethiol

C9H18F2N2S — CID 146382590

IUPAC1-[3-[(2,2-difluoroethylamino)methyl]pyrrolidin-1-yl]ethanethiol
SMILESCC(S)N1CCC(CNCC(F)F)C1
InChIInChI=1S/C9H18F2N2S/c1-7(14)13-3-2-8(6-13)4-12-5-9(10)11/h7-9,12,14H,2-6H2,1H3
InChIKeyBPWUXNUABIJZFY-UHFFFAOYSA-N
MW224.32 g/mol
LogP1.44
Rot. Bonds5

About 1-[3-[(2,2-difluoroethylamino)methyl]pyrrolidin-1-yl]ethanethiol

1-[3-[(2,2-difluoroethylamino)methyl]pyrrolidin-1-yl]ethanethiol (PubChem CID 146382590) has the molecular formula C9H18F2N2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 1-[3-[(2,2-difluoroethylamino)methyl]pyrrolidin-1-yl]ethanethiol.

Molecular Properties

Compound Name1-[3-[(2,2-difluoroethylamino)methyl]pyrrolidin-1-yl]ethanethiol
PubChem CID146382590
Molecular FormulaC9H18F2N2S
Molecular Weight224.32 g/mol
Exact Mass224.12
IUPAC Name1-[3-[(2,2-difluoroethylamino)methyl]pyrrolidin-1-yl]ethanethiol
SMILESCC(S)N1CCC(CNCC(F)F)C1
InChIInChI=1S/C9H18F2N2S/c1-7(14)13-3-2-8(6-13)4-12-5-9(10)11/h7-9,12,14H,2-6H2,1H3
InChIKeyBPWUXNUABIJZFY-UHFFFAOYSA-N
XLogP1.44
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,2-difluoroethylamino)methyl]pyrrolidin-1-yl]ethanethiol?
The IUPAC name of 1-[3-[(2,2-difluoroethylamino)methyl]pyrrolidin-1-yl]ethanethiol (CID 146382590) is 1-[3-[(2,2-difluoroethylamino)methyl]pyrrolidin-1-yl]ethanethiol.
What is the SMILES notation for 1-[3-[(2,2-difluoroethylamino)methyl]pyrrolidin-1-yl]ethanethiol?
The canonical SMILES for 1-[3-[(2,2-difluoroethylamino)methyl]pyrrolidin-1-yl]ethanethiol is CC(S)N1CCC(CNCC(F)F)C1.
What is the InChIKey of 1-[3-[(2,2-difluoroethylamino)methyl]pyrrolidin-1-yl]ethanethiol?
The InChIKey is BPWUXNUABIJZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2N2S/c1-7(14)13-3-2-8(6-13)4-12-5-9(10)11/h7-9,12,14H,2-6H2,1H3.
What are the key properties of 1-[3-[(2,2-difluoroethylamino)methyl]pyrrolidin-1-yl]ethanethiol?
1-[3-[(2,2-difluoroethylamino)methyl]pyrrolidin-1-yl]ethanethiol has a molecular weight of 224.32 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,2-difluoroethylamino)methyl]pyrrolidin-1-yl]ethanethiol is sourced from PubChem (CID 146382590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).