N-(disulfanyl)-2,2,2-trifluoro-1-methoxyethanamine

C3H6F3NOS2 — CID 175620709

IUPACN-(disulfanyl)-2,2,2-trifluoro-1-methoxyethanamine
SMILESCOC(NSS)C(F)(F)F
InChIInChI=1S/C3H6F3NOS2/c1-8-2(7-10-9)3(4,5)6/h2,7,9H,1H3
InChIKeyDGWKSKQHLCLRFK-UHFFFAOYSA-N
MW193.22 g/mol
LogP1.60
Rot. Bonds3

About N-(disulfanyl)-2,2,2-trifluoro-1-methoxyethanamine

N-(disulfanyl)-2,2,2-trifluoro-1-methoxyethanamine (PubChem CID 175620709) has the molecular formula C3H6F3NOS2 and a molecular weight of 193.22 g/mol. Its IUPAC name is N-(disulfanyl)-2,2,2-trifluoro-1-methoxyethanamine.

Molecular Properties

Compound NameN-(disulfanyl)-2,2,2-trifluoro-1-methoxyethanamine
PubChem CID175620709
Molecular FormulaC3H6F3NOS2
Molecular Weight193.22 g/mol
Exact Mass192.98
IUPAC NameN-(disulfanyl)-2,2,2-trifluoro-1-methoxyethanamine
SMILESCOC(NSS)C(F)(F)F
InChIInChI=1S/C3H6F3NOS2/c1-8-2(7-10-9)3(4,5)6/h2,7,9H,1H3
InChIKeyDGWKSKQHLCLRFK-UHFFFAOYSA-N
XLogP1.60
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

2,2,2-Trifluoro-1-methoxyethanamine
CID 55289270
1-(Difluoromethoxy)ethanamine
CID 84715995
1-(Trifluoromethoxy)ethanamine
CID 117601877

Frequently Asked Questions

What is the IUPAC name of N-(disulfanyl)-2,2,2-trifluoro-1-methoxyethanamine?
The IUPAC name of N-(disulfanyl)-2,2,2-trifluoro-1-methoxyethanamine (CID 175620709) is N-(disulfanyl)-2,2,2-trifluoro-1-methoxyethanamine.
What is the SMILES notation for N-(disulfanyl)-2,2,2-trifluoro-1-methoxyethanamine?
The canonical SMILES for N-(disulfanyl)-2,2,2-trifluoro-1-methoxyethanamine is COC(NSS)C(F)(F)F.
What is the InChIKey of N-(disulfanyl)-2,2,2-trifluoro-1-methoxyethanamine?
The InChIKey is DGWKSKQHLCLRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6F3NOS2/c1-8-2(7-10-9)3(4,5)6/h2,7,9H,1H3.
What are the key properties of N-(disulfanyl)-2,2,2-trifluoro-1-methoxyethanamine?
N-(disulfanyl)-2,2,2-trifluoro-1-methoxyethanamine has a molecular weight of 193.22 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(disulfanyl)-2,2,2-trifluoro-1-methoxyethanamine is sourced from PubChem (CID 175620709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).