2-(1,1-dioxothiolan-3-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-1-amine

C13H24F3NO3S — CID 62530640

IUPAC2-(1,1-dioxothiolan-3-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCCCNCC(CCOCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24F3NO3S/c1-2-5-17-8-11(3-6-20-10-13(14,15)16)12-4-7-21(18,19)9-12/h11-12,17H,2-10H2,1H3
InChIKeyBEAGLQIETNOEON-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.01
Rot. Bonds9

About 2-(1,1-dioxothiolan-3-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-1-amine

2-(1,1-dioxothiolan-3-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-1-amine (PubChem CID 62530640) has the molecular formula C13H24F3NO3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
PubChem CID62530640
Molecular FormulaC13H24F3NO3S
Molecular Weight331.40 g/mol
Exact Mass331.14
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCCCNCC(CCOCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24F3NO3S/c1-2-5-17-8-11(3-6-20-10-13(14,15)16)12-4-7-21(18,19)9-12/h11-12,17H,2-10H2,1H3
InChIKeyBEAGLQIETNOEON-UHFFFAOYSA-N
XLogP2.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
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 2-(1,1-dioxothiolan-3-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-1-amine (CID 62530640) is 2-(1,1-dioxothiolan-3-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-1-amine is CCCNCC(CCOCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The InChIKey is BEAGLQIETNOEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO3S/c1-2-5-17-8-11(3-6-20-10-13(14,15)16)12-4-7-21(18,19)9-12/h11-12,17H,2-10H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
2-(1,1-dioxothiolan-3-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-1-amine has a molecular weight of 331.40 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-1-amine is sourced from PubChem (CID 62530640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).