N-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine

C13H22F3NO3S — CID 62530860

IUPACN-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine
SMILESO=S1(=O)CCC(C(CCOCC(F)(F)F)CNC2CC2)C1
InChIInChI=1S/C13H22F3NO3S/c14-13(15,16)9-20-5-3-10(7-17-12-1-2-12)11-4-6-21(18,19)8-11/h10-12,17H,1-9H2
InChIKeyJBZYNEVJGPFMAI-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.76
Rot. Bonds8

About N-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine

N-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine (PubChem CID 62530860) has the molecular formula C13H22F3NO3S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine
PubChem CID62530860
Molecular FormulaC13H22F3NO3S
Molecular Weight329.38 g/mol
Exact Mass329.13
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine
SMILESO=S1(=O)CCC(C(CCOCC(F)(F)F)CNC2CC2)C1
InChIInChI=1S/C13H22F3NO3S/c14-13(15,16)9-20-5-3-10(7-17-12-1-2-12)11-4-6-21(18,19)8-11/h10-12,17H,1-9H2
InChIKeyJBZYNEVJGPFMAI-UHFFFAOYSA-N
XLogP1.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine
CID 62531268
N-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine
CID 106705870
1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine
CID 54962383
2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine
CID 55083755
2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol
CID 106459418
2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid
CID 106705354
2-(1,1-dioxothiolan-3-yl)-4-(2-methoxyethoxy)butan-1-ol
CID 66024520
4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine
CID 62724977
N-(2-cyclopentyl-4-ethoxybutyl)cyclopropanamine
CID 112570082
N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine
CID 79438276
[1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluorobutyl]hydrazine
CID 105258756
3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide
CID 112592385

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine (CID 62530860) is N-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine is O=S1(=O)CCC(C(CCOCC(F)(F)F)CNC2CC2)C1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine?
The InChIKey is JBZYNEVJGPFMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3S/c14-13(15,16)9-20-5-3-10(7-17-12-1-2-12)11-4-6-21(18,19)8-11/h10-12,17H,1-9H2.
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine?
N-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine has a molecular weight of 329.38 g/mol, XLogP of 1.76, 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)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine is sourced from PubChem (CID 62530860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).