1-[(2S)-pyrrolidin-2-yl]-N-(2,2,2-trifluoroethylsulfanyl)methanamine

C7H13F3N2S — CID 143059789

IUPAC1-[(2S)-pyrrolidin-2-yl]-N-(2,2,2-trifluoroethylsulfanyl)methanamine
SMILESFC(F)(F)CSNC[C@@H]1CCCN1
InChIInChI=1S/C7H13F3N2S/c8-7(9,10)5-13-12-4-6-2-1-3-11-6/h6,11-12H,1-5H2/t6-/m0/s1
InChIKeyHHNFAOUECNYVFR-LURJTMIESA-N
MW214.26 g/mol
LogP1.54
Rot. Bonds4

About 1-[(2S)-pyrrolidin-2-yl]-N-(2,2,2-trifluoroethylsulfanyl)methanamine

1-[(2S)-pyrrolidin-2-yl]-N-(2,2,2-trifluoroethylsulfanyl)methanamine (PubChem CID 143059789) has the molecular formula C7H13F3N2S and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-[(2S)-pyrrolidin-2-yl]-N-(2,2,2-trifluoroethylsulfanyl)methanamine.

Molecular Properties

Compound Name1-[(2S)-pyrrolidin-2-yl]-N-(2,2,2-trifluoroethylsulfanyl)methanamine
PubChem CID143059789
Molecular FormulaC7H13F3N2S
Molecular Weight214.26 g/mol
Exact Mass214.08
IUPAC Name1-[(2S)-pyrrolidin-2-yl]-N-(2,2,2-trifluoroethylsulfanyl)methanamine
SMILESFC(F)(F)CSNC[C@@H]1CCCN1
InChIInChI=1S/C7H13F3N2S/c8-7(9,10)5-13-12-4-6-2-1-3-11-6/h6,11-12H,1-5H2/t6-/m0/s1
InChIKeyHHNFAOUECNYVFR-LURJTMIESA-N
XLogP1.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-[(2S)-pyrrolidin-2-yl]-N-(2,2,2-trifluoroethylsulfanyl)methanamine?
The IUPAC name of 1-[(2S)-pyrrolidin-2-yl]-N-(2,2,2-trifluoroethylsulfanyl)methanamine (CID 143059789) is 1-[(2S)-pyrrolidin-2-yl]-N-(2,2,2-trifluoroethylsulfanyl)methanamine.
What is the SMILES notation for 1-[(2S)-pyrrolidin-2-yl]-N-(2,2,2-trifluoroethylsulfanyl)methanamine?
The canonical SMILES for 1-[(2S)-pyrrolidin-2-yl]-N-(2,2,2-trifluoroethylsulfanyl)methanamine is FC(F)(F)CSNC[C@@H]1CCCN1.
What is the InChIKey of 1-[(2S)-pyrrolidin-2-yl]-N-(2,2,2-trifluoroethylsulfanyl)methanamine?
The InChIKey is HHNFAOUECNYVFR-LURJTMIESA-N. The full InChI is InChI=1S/C7H13F3N2S/c8-7(9,10)5-13-12-4-6-2-1-3-11-6/h6,11-12H,1-5H2/t6-/m0/s1.
What are the key properties of 1-[(2S)-pyrrolidin-2-yl]-N-(2,2,2-trifluoroethylsulfanyl)methanamine?
1-[(2S)-pyrrolidin-2-yl]-N-(2,2,2-trifluoroethylsulfanyl)methanamine has a molecular weight of 214.26 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-pyrrolidin-2-yl]-N-(2,2,2-trifluoroethylsulfanyl)methanamine is sourced from PubChem (CID 143059789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).