1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine

C13H24F3NO2S — CID 105174291

IUPAC1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine
SMILESCCCNC(CCCC(F)(F)F)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H24F3NO2S/c1-2-7-17-12(4-3-6-13(14,15)16)9-11-5-8-20(18,19)10-11/h11-12,17H,2-10H2,1H3
InChIKeyDZOUNIQFKQYWIE-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.91
Rot. Bonds8

About 1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine

1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine (PubChem CID 105174291) has the molecular formula C13H24F3NO2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine
PubChem CID105174291
Molecular FormulaC13H24F3NO2S
Molecular Weight315.40 g/mol
Exact Mass315.15
IUPAC Name1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine
SMILESCCCNC(CCCC(F)(F)F)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H24F3NO2S/c1-2-7-17-12(4-3-6-13(14,15)16)9-11-5-8-20(18,19)10-11/h11-12,17H,2-10H2,1H3
InChIKeyDZOUNIQFKQYWIE-UHFFFAOYSA-N
XLogP2.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine
CID 61058899
1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine
CID 105177004
6,6,6-trifluoro-1-(oxolan-3-yl)-N-propylhexan-2-amine
CID 103987551
1-(1,1-dioxothiolan-3-yl)-N-methylhexan-2-amine
CID 105125639
1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine
CID 105163585
5,5,5-trifluoro-1-(oxan-4-yl)-N-propylpentan-2-amine
CID 79965180
N-[1-(3,5-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105141988
N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine
CID 61057538
8,8,8-trifluoro-2-methyl-N-propyloctan-4-amine
CID 115516392
1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine
CID 105091061
6,6,6-trifluoro-1-propan-2-yloxy-N-propylhexan-2-amine
CID 105174504
[1-(1,1-dioxothiolan-3-yl)-6-methylheptan-2-yl]hydrazine
CID 105331286

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine (CID 105174291) is 1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine is CCCNC(CCCC(F)(F)F)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine?
The InChIKey is DZOUNIQFKQYWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO2S/c1-2-7-17-12(4-3-6-13(14,15)16)9-11-5-8-20(18,19)10-11/h11-12,17H,2-10H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine?
1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine has a molecular weight of 315.40 g/mol, XLogP of 2.91, 8 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)-6,6,6-trifluoro-N-propylhexan-2-amine is sourced from PubChem (CID 105174291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).