2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile

C8H9F3N2O2S — CID 103367362

IUPAC2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CNC1C=CS(=O)(=O)C1)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2S/c9-8(10,11)6(3-12)4-13-7-1-2-16(14,15)5-7/h1-2,6-7,13H,4-5H2
InChIKeyAHVMKGCLJOMCCQ-UHFFFAOYSA-N
MW254.23 g/mol
LogP0.59
Rot. Bonds3

About 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile

2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103367362) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103367362
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CNC1C=CS(=O)(=O)C1)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2S/c9-8(10,11)6(3-12)4-13-7-1-2-16(14,15)5-7/h1-2,6-7,13H,4-5H2
InChIKeyAHVMKGCLJOMCCQ-UHFFFAOYSA-N
XLogP0.59
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile with MolForge

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Related Compounds

1,1-dioxo-N-(3,3,3-trifluoropropyl)-2,3-dihydrothiophen-3-amine
CID 60696570
1,1-dioxo-N-(2,2,2-trifluoroethyl)-2,3-dihydrothiophen-3-amine
CID 65706583
N-(2,2-difluoroethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 65706981
N-(3-fluoropropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 81107076
N-(1,1-difluoropropan-2-yl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 102869686
1,1-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydrothiophen-3-amine
CID 115513774
1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrothiophen-3-amine
CID 116615631
3-{[(2,2-Difluorocyclopropyl)methyl]amino}-2,3-dihydro-1lambda6-thiophene-1,1-dione
CID 164659792
N-(2-methylpropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 24102552
3-[(1,1-Dioxo-2,3-dihydrothiophen-3-yl)amino]propanenitrile
CID 60694304
4-[(1,1-Dioxo-2,3-dihydrothiophen-3-yl)amino]butanenitrile
CID 60694381
3-[(1,1-Dioxo-2,3-dihydrothiophen-3-yl)amino]butanenitrile
CID 63090410

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile (CID 103367362) is 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile is N#CC(CNC1C=CS(=O)(=O)C1)C(F)(F)F.
What is the InChIKey of 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is AHVMKGCLJOMCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c9-8(10,11)6(3-12)4-13-7-1-2-16(14,15)5-7/h1-2,6-7,13H,4-5H2.
What are the key properties of 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 254.23 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103367362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).