[4,4-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine

C14H26F3N3S — CID 79952648

IUPAC[4,4-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine
SMILESCC1(C)CCSCC1(CN)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H26F3N3S/c1-12(2)3-8-21-11-13(12,9-18)20-6-4-19(5-7-20)10-14(15,16)17/h3-11,18H2,1-2H3
InChIKeyYZUNONPJXWQMPG-UHFFFAOYSA-N
MW325.44 g/mol
LogP2.03
Rot. Bonds3

About [4,4-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine

[4,4-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine (PubChem CID 79952648) has the molecular formula C14H26F3N3S and a molecular weight of 325.44 g/mol. Its IUPAC name is [4,4-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine.

Molecular Properties

Compound Name[4,4-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine
PubChem CID79952648
Molecular FormulaC14H26F3N3S
Molecular Weight325.44 g/mol
Exact Mass325.18
IUPAC Name[4,4-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine
SMILESCC1(C)CCSCC1(CN)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H26F3N3S/c1-12(2)3-8-21-11-13(12,9-18)20-6-4-19(5-7-20)10-14(15,16)17/h3-11,18H2,1-2H3
InChIKeyYZUNONPJXWQMPG-UHFFFAOYSA-N
XLogP2.03
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine?
The IUPAC name of [4,4-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine (CID 79952648) is [4,4-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine.
What is the SMILES notation for [4,4-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine?
The canonical SMILES for [4,4-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine is CC1(C)CCSCC1(CN)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of [4,4-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine?
The InChIKey is YZUNONPJXWQMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3S/c1-12(2)3-8-21-11-13(12,9-18)20-6-4-19(5-7-20)10-14(15,16)17/h3-11,18H2,1-2H3.
What are the key properties of [4,4-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine?
[4,4-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine has a molecular weight of 325.44 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine is sourced from PubChem (CID 79952648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).