1-N,1-N,3-trimethyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine

C10H17F3N4S — CID 114449660

IUPAC1-N,1-N,3-trimethyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine
SMILESCC(C)C(CN(C)C)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H17F3N4S/c1-6(2)7(5-17(3)4)14-9-16-15-8(18-9)10(11,12)13/h6-7H,5H2,1-4H3,(H,14,16)
InChIKeyOLCPSMXYPZCPLB-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.56
Rot. Bonds5

About 1-N,1-N,3-trimethyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine

1-N,1-N,3-trimethyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine (PubChem CID 114449660) has the molecular formula C10H17F3N4S and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-N,1-N,3-trimethyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,3-trimethyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine
PubChem CID114449660
Molecular FormulaC10H17F3N4S
Molecular Weight282.34 g/mol
Exact Mass282.11
IUPAC Name1-N,1-N,3-trimethyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine
SMILESCC(C)C(CN(C)C)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H17F3N4S/c1-6(2)7(5-17(3)4)14-9-16-15-8(18-9)10(11,12)13/h6-7H,5H2,1-4H3,(H,14,16)
InChIKeyOLCPSMXYPZCPLB-UHFFFAOYSA-N
XLogP2.56
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-trimethyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine?
The IUPAC name of 1-N,1-N,3-trimethyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine (CID 114449660) is 1-N,1-N,3-trimethyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine.
What is the SMILES notation for 1-N,1-N,3-trimethyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine?
The canonical SMILES for 1-N,1-N,3-trimethyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine is CC(C)C(CN(C)C)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-N,1-N,3-trimethyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine?
The InChIKey is OLCPSMXYPZCPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4S/c1-6(2)7(5-17(3)4)14-9-16-15-8(18-9)10(11,12)13/h6-7H,5H2,1-4H3,(H,14,16).
What are the key properties of 1-N,1-N,3-trimethyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine?
1-N,1-N,3-trimethyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine has a molecular weight of 282.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-trimethyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine is sourced from PubChem (CID 114449660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).