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

C13H24F3NO3S — CID 62530645

IUPAC2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCC(C)NCC(CCOCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24F3NO3S/c1-10(2)17-7-11(3-5-20-9-13(14,15)16)12-4-6-21(18,19)8-12/h10-12,17H,3-9H2,1-2H3
InChIKeyBNQHBLFURPSKNS-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.00
Rot. Bonds8

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

2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine (PubChem CID 62530645) 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-propan-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine
PubChem CID62530645
Molecular FormulaC13H24F3NO3S
Molecular Weight331.40 g/mol
Exact Mass331.14
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCC(C)NCC(CCOCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24F3NO3S/c1-10(2)17-7-11(3-5-20-9-13(14,15)16)12-4-6-21(18,19)8-12/h10-12,17H,3-9H2,1-2H3
InChIKeyBNQHBLFURPSKNS-UHFFFAOYSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.00
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-propan-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine (CID 62530645) is 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine is CC(C)NCC(CCOCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The InChIKey is BNQHBLFURPSKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO3S/c1-10(2)17-7-11(3-5-20-9-13(14,15)16)12-4-6-21(18,19)8-12/h10-12,17H,3-9H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine has a molecular weight of 331.40 g/mol, XLogP of 2.00, 8 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-propan-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine is sourced from PubChem (CID 62530645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).