N-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine

C13H24F3NO3S — CID 106705870

IUPACN-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC(COCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24F3NO3S/c1-10(2)5-17-6-12(7-20-9-13(14,15)16)11-3-4-21(18,19)8-11/h10-12,17H,3-9H2,1-2H3
InChIKeyGDASFQKOXNENFJ-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.86
Rot. Bonds8

About N-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine

N-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine (PubChem CID 106705870) has the molecular formula C13H24F3NO3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine
PubChem CID106705870
Molecular FormulaC13H24F3NO3S
Molecular Weight331.40 g/mol
Exact Mass331.14
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC(COCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24F3NO3S/c1-10(2)5-17-6-12(7-20-9-13(14,15)16)11-3-4-21(18,19)8-11/h10-12,17H,3-9H2,1-2H3
InChIKeyGDASFQKOXNENFJ-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine with MolForge

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)hexan-1-amine
CID 62530439
N-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine
CID 62530860
2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid
CID 106705354
2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-5-methylsulfonylpentan-1-amine
CID 63195777
2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol
CID 165476580
3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 106930577
N-[2-(1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpropyl]-2-methylpropan-1-amine
CID 62528250
2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine
CID 55083755
2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine
CID 83139103
1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol
CID 115474959
4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine
CID 62724977
1-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethanol
CID 82279875

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine (CID 106705870) is N-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine is CC(C)CNCC(COCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine?
The InChIKey is GDASFQKOXNENFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO3S/c1-10(2)5-17-6-12(7-20-9-13(14,15)16)11-3-4-21(18,19)8-11/h10-12,17H,3-9H2,1-2H3.
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine?
N-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine has a molecular weight of 331.40 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine is sourced from PubChem (CID 106705870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).