1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonohydrazide

C5H12F3N3O2S — CID 89307846

IUPAC1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonohydrazide
SMILESCNCCCN(N)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H12F3N3O2S/c1-10-3-2-4-11(9)14(12,13)5(6,7)8/h10H,2-4,9H2,1H3
InChIKeyHGKCQRQBDKLVDW-UHFFFAOYSA-N
MW235.23 g/mol
LogP-0.38
Rot. Bonds5

About 1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonohydrazide

1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonohydrazide (PubChem CID 89307846) has the molecular formula C5H12F3N3O2S and a molecular weight of 235.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonohydrazide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonohydrazide
PubChem CID89307846
Molecular FormulaC5H12F3N3O2S
Molecular Weight235.23 g/mol
Exact Mass235.06
IUPAC Name1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonohydrazide
SMILESCNCCCN(N)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H12F3N3O2S/c1-10-3-2-4-11(9)14(12,13)5(6,7)8/h10H,2-4,9H2,1H3
InChIKeyHGKCQRQBDKLVDW-UHFFFAOYSA-N
XLogP-0.38
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonohydrazide?
The IUPAC name of 1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonohydrazide (CID 89307846) is 1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonohydrazide.
What is the SMILES notation for 1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonohydrazide?
The canonical SMILES for 1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonohydrazide is CNCCCN(N)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonohydrazide?
The InChIKey is HGKCQRQBDKLVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12F3N3O2S/c1-10-3-2-4-11(9)14(12,13)5(6,7)8/h10H,2-4,9H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonohydrazide?
1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonohydrazide has a molecular weight of 235.23 g/mol, XLogP of -0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonohydrazide is sourced from PubChem (CID 89307846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).