N'-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]propane-1,3-diamine

C4H11F3N2O2S — CID 143941696

IUPACN'-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]propane-1,3-diamine
SMILESNCCCNS(O)(O)C(F)(F)F
InChIInChI=1S/C4H11F3N2O2S/c5-4(6,7)12(10,11)9-3-1-2-8/h9-11H,1-3,8H2
InChIKeyKFLWZUYVPMTVLF-UHFFFAOYSA-N
MW208.20 g/mol
LogP1.11
Rot. Bonds4

About N'-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]propane-1,3-diamine

N'-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]propane-1,3-diamine (PubChem CID 143941696) has the molecular formula C4H11F3N2O2S and a molecular weight of 208.20 g/mol. Its IUPAC name is N'-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]propane-1,3-diamine
PubChem CID143941696
Molecular FormulaC4H11F3N2O2S
Molecular Weight208.20 g/mol
Exact Mass208.05
IUPAC NameN'-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]propane-1,3-diamine
SMILESNCCCNS(O)(O)C(F)(F)F
InChIInChI=1S/C4H11F3N2O2S/c5-4(6,7)12(10,11)9-3-1-2-8/h9-11H,1-3,8H2
InChIKeyKFLWZUYVPMTVLF-UHFFFAOYSA-N
XLogP1.11
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]propane-1,3-diamine?
The IUPAC name of N'-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]propane-1,3-diamine (CID 143941696) is N'-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]propane-1,3-diamine.
What is the SMILES notation for N'-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]propane-1,3-diamine?
The canonical SMILES for N'-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]propane-1,3-diamine is NCCCNS(O)(O)C(F)(F)F.
What is the InChIKey of N'-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]propane-1,3-diamine?
The InChIKey is KFLWZUYVPMTVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11F3N2O2S/c5-4(6,7)12(10,11)9-3-1-2-8/h9-11H,1-3,8H2.
What are the key properties of N'-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]propane-1,3-diamine?
N'-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]propane-1,3-diamine has a molecular weight of 208.20 g/mol, XLogP of 1.11, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]propane-1,3-diamine is sourced from PubChem (CID 143941696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).