N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

C10H18F3NO3S — CID 54962132

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESO=S1(=O)CCC(CNCCCOCC(F)(F)F)C1
InChIInChI=1S/C10H18F3NO3S/c11-10(12,13)8-17-4-1-3-14-6-9-2-5-18(15,16)7-9/h9,14H,1-8H2
InChIKeyGUHVAVGICQHAOV-UHFFFAOYSA-N
MW289.32 g/mol
LogP0.98
Rot. Bonds7

About N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 54962132) has the molecular formula C10H18F3NO3S and a molecular weight of 289.32 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID54962132
Molecular FormulaC10H18F3NO3S
Molecular Weight289.32 g/mol
Exact Mass289.10
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESO=S1(=O)CCC(CNCCCOCC(F)(F)F)C1
InChIInChI=1S/C10H18F3NO3S/c11-10(12,13)8-17-4-1-3-14-6-9-2-5-18(15,16)7-9/h9,14H,1-8H2
InChIKeyGUHVAVGICQHAOV-UHFFFAOYSA-N
XLogP0.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 50.98
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 N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 54962132) is N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is O=S1(=O)CCC(CNCCCOCC(F)(F)F)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is GUHVAVGICQHAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3S/c11-10(12,13)8-17-4-1-3-14-6-9-2-5-18(15,16)7-9/h9,14H,1-8H2.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 289.32 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 54962132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).