1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-2-amine

C9H16F3NO2S — CID 105156314

IUPAC1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-2-amine
SMILESNC(CCC(F)(F)F)CC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16F3NO2S/c10-9(11,12)3-1-8(13)5-7-2-4-16(14,15)6-7/h7-8H,1-6,13H2
InChIKeyJXJUYUQQQNAPRD-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.48
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-2-amine

1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-2-amine (PubChem CID 105156314) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-2-amine
PubChem CID105156314
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-2-amine
SMILESNC(CCC(F)(F)F)CC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16F3NO2S/c10-9(11,12)3-1-8(13)5-7-2-4-16(14,15)6-7/h7-8H,1-6,13H2
InChIKeyJXJUYUQQQNAPRD-UHFFFAOYSA-N
XLogP1.48
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Cyclopentylmethylsulfonyl)-4,4,4-trifluorobutan-1-amine
CID 64697882
3,3,3-Trifluoro-1-(3-methylsulfonylcyclohexyl)propan-1-amine
CID 80061841
4,4,4-Trifluoro-1-(3-methylsulfonylcyclohexyl)butan-1-amine
CID 80071820
3,3,3-Trifluoro-1-(3-methylsulfonylcyclohexyl)-2-(trifluoromethyl)propan-1-amine
CID 103312161
2,2-Difluoro-1-(3-methylsulfonylcyclohexyl)ethanamine
CID 103516905
2,2,2-Trifluoro-1-(3-methylsulfonylcyclohexyl)ethanamine
CID 105014137
7,7,7-Trifluoro-2-methyl-2-methylsulfonylheptan-3-amine
CID 105024071
4-Methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine
CID 105113301
1-(4,4-Difluorocyclohexyl)-4-methylsulfonylbutan-1-amine
CID 105113392
4-Methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-amine
CID 105113393
4-Methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine
CID 105113525
4-Ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine
CID 105152632

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-2-amine (CID 105156314) is 1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-2-amine is NC(CCC(F)(F)F)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-2-amine?
The InChIKey is JXJUYUQQQNAPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c10-9(11,12)3-1-8(13)5-7-2-4-16(14,15)6-7/h7-8H,1-6,13H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-2-amine?
1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-2-amine has a molecular weight of 259.29 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-2-amine is sourced from PubChem (CID 105156314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).