N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2-difluoroethanamine

C8H15F2NO2S — CID 115407013

IUPACN-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2-difluoroethanamine
SMILESO=S1(=O)CCC(CCNCC(F)F)C1
InChIInChI=1S/C8H15F2NO2S/c9-8(10)5-11-3-1-7-2-4-14(12,13)6-7/h7-8,11H,1-6H2
InChIKeyGYWZWJMJEBEPEE-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.67
Rot. Bonds5

About N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2-difluoroethanamine

N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2-difluoroethanamine (PubChem CID 115407013) has the molecular formula C8H15F2NO2S and a molecular weight of 227.28 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2-difluoroethanamine
PubChem CID115407013
Molecular FormulaC8H15F2NO2S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2-difluoroethanamine
SMILESO=S1(=O)CCC(CCNCC(F)F)C1
InChIInChI=1S/C8H15F2NO2S/c9-8(10)5-11-3-1-7-2-4-14(12,13)6-7/h7-8,11H,1-6H2
InChIKeyGYWZWJMJEBEPEE-UHFFFAOYSA-N
XLogP0.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-1,1-dioxothiolan-3-yl]-N-methylethanamine
CID 94460979
2-[(3S)-1,1-dioxothiolan-3-yl]-N-methylethanamine
CID 94460980
2-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-1-N-(2-methoxyethyl)propane-1,2-diamine
CID 113407660
2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724
N-[(2-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)ethanamine
CID 90100839
methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate
CID 110722962
(2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol
CID 61150575
2-cyclopentyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]propanamide
CID 110419542
2-(1,1-dioxothiolan-3-yl)-N-[2-(2-hydroxypropylamino)ethyl]acetamide
CID 104593410
1-[(1,1-dioxothiolan-3-yl)methylamino]-3-methoxypropan-2-ol
CID 63928167
N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine
CID 63922755
3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile
CID 52904792

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2-difluoroethanamine?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2-difluoroethanamine (CID 115407013) is N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2-difluoroethanamine?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2-difluoroethanamine is O=S1(=O)CCC(CCNCC(F)F)C1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2-difluoroethanamine?
The InChIKey is GYWZWJMJEBEPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO2S/c9-8(10)5-11-3-1-7-2-4-14(12,13)6-7/h7-8,11H,1-6H2.
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2-difluoroethanamine?
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2-difluoroethanamine has a molecular weight of 227.28 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2-difluoroethanamine is sourced from PubChem (CID 115407013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).