2-(3,3-difluoropyrrolidin-1-yl)-N-(disulfanyl)ethanamine

C6H12F2N2S2 — CID 166752899

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-N-(disulfanyl)ethanamine
SMILESFC1(F)CCN(CCNSS)C1
InChIInChI=1S/C6H12F2N2S2/c7-6(8)1-3-10(5-6)4-2-9-12-11/h9,11H,1-5H2
InChIKeyQORNBVLDDGAMRD-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.41
Rot. Bonds4

About 2-(3,3-difluoropyrrolidin-1-yl)-N-(disulfanyl)ethanamine

2-(3,3-difluoropyrrolidin-1-yl)-N-(disulfanyl)ethanamine (PubChem CID 166752899) has the molecular formula C6H12F2N2S2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-N-(disulfanyl)ethanamine.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-N-(disulfanyl)ethanamine
PubChem CID166752899
Molecular FormulaC6H12F2N2S2
Molecular Weight214.31 g/mol
Exact Mass214.04
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-N-(disulfanyl)ethanamine
SMILESFC1(F)CCN(CCNSS)C1
InChIInChI=1S/C6H12F2N2S2/c7-6(8)1-3-10(5-6)4-2-9-12-11/h9,11H,1-5H2
InChIKeyQORNBVLDDGAMRD-UHFFFAOYSA-N
XLogP1.41
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-Difluoropyrrolidin-1-yl)ethan-1-amine
CID 53403552
2-(3-Fluoropyrrolidin-1-yl)ethan-1-amine
CID 18179948
2-(3,4-Difluoropyrrolidin-1-yl)ethanamine
CID 53435652
(S)-2-(3-Fluoropyrrolidin-1-YL)ethanamine
CID 67408508
(R)-2-(3-Fluoro-1-pyrrolidinyl)ethanamine
CID 67411521
2-(3,3-Difluoropyrrolidin-1-yl)ethanamine dihydrochloride
CID 86717902
2-(3,3-Difluoropyrrolidin-1-yl)ethanamine;hydrochloride
CID 105442389
2-(3,3-difluoropyrrolidin-1-yl)-N-methylethanamine
CID 115012926
3,3,3-Trifluoro-2-(pyrrolidin-1-YL)propan-1-amine
CID 43752625
2-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]ethanamine
CID 55265093
2,2,2-trifluoro-N-(2-pyrrolidin-1-ylethyl)ethanamine
CID 60690766
N'-(2,2-difluoroethyl)-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 107914170

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-N-(disulfanyl)ethanamine?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-N-(disulfanyl)ethanamine (CID 166752899) is 2-(3,3-difluoropyrrolidin-1-yl)-N-(disulfanyl)ethanamine.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-N-(disulfanyl)ethanamine?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-N-(disulfanyl)ethanamine is FC1(F)CCN(CCNSS)C1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-N-(disulfanyl)ethanamine?
The InChIKey is QORNBVLDDGAMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2N2S2/c7-6(8)1-3-10(5-6)4-2-9-12-11/h9,11H,1-5H2.
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-N-(disulfanyl)ethanamine?
2-(3,3-difluoropyrrolidin-1-yl)-N-(disulfanyl)ethanamine has a molecular weight of 214.31 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-N-(disulfanyl)ethanamine is sourced from PubChem (CID 166752899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).