1-(5,6-dimethyl-1,4-dithian-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine

C11H20F3NS2 — CID 103345760

IUPAC1-(5,6-dimethyl-1,4-dithian-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
SMILESCNC(CCC(F)(F)F)C1CSC(C)C(C)S1
InChIInChI=1S/C11H20F3NS2/c1-7-8(2)17-10(6-16-7)9(15-3)4-5-11(12,13)14/h7-10,15H,4-6H2,1-3H3
InChIKeyHGSPKZXBLDHPNV-UHFFFAOYSA-N
MW287.42 g/mol
LogP3.54
Rot. Bonds4

About 1-(5,6-dimethyl-1,4-dithian-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine

1-(5,6-dimethyl-1,4-dithian-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine (PubChem CID 103345760) has the molecular formula C11H20F3NS2 and a molecular weight of 287.42 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1,4-dithian-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(5,6-dimethyl-1,4-dithian-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
PubChem CID103345760
Molecular FormulaC11H20F3NS2
Molecular Weight287.42 g/mol
Exact Mass287.10
IUPAC Name1-(5,6-dimethyl-1,4-dithian-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
SMILESCNC(CCC(F)(F)F)C1CSC(C)C(C)S1
InChIInChI=1S/C11H20F3NS2/c1-7-8(2)17-10(6-16-7)9(15-3)4-5-11(12,13)14/h7-10,15H,4-6H2,1-3H3
InChIKeyHGSPKZXBLDHPNV-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine (CID 103345760) is 1-(5,6-dimethyl-1,4-dithian-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine.
What is the SMILES notation for 1-(5,6-dimethyl-1,4-dithian-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The canonical SMILES for 1-(5,6-dimethyl-1,4-dithian-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine is CNC(CCC(F)(F)F)C1CSC(C)C(C)S1.
What is the InChIKey of 1-(5,6-dimethyl-1,4-dithian-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The InChIKey is HGSPKZXBLDHPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NS2/c1-7-8(2)17-10(6-16-7)9(15-3)4-5-11(12,13)14/h7-10,15H,4-6H2,1-3H3.
What are the key properties of 1-(5,6-dimethyl-1,4-dithian-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
1-(5,6-dimethyl-1,4-dithian-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine has a molecular weight of 287.42 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-1,4-dithian-2-yl)-4,4,4-trifluoro-N-methylbutan-1-amine is sourced from PubChem (CID 103345760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).