N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hexane-1,6-diamine

C9H15F3N4S — CID 107845141

IUPACN'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hexane-1,6-diamine
SMILESNCCCCCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H15F3N4S/c10-9(11,12)7-15-16-8(17-7)14-6-4-2-1-3-5-13/h1-6,13H2,(H,14,16)
InChIKeyLJYGNEKGUUIYAQ-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.49
Rot. Bonds7

About N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hexane-1,6-diamine

N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hexane-1,6-diamine (PubChem CID 107845141) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hexane-1,6-diamine
PubChem CID107845141
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC NameN'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hexane-1,6-diamine
SMILESNCCCCCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H15F3N4S/c10-9(11,12)7-15-16-8(17-7)14-6-4-2-1-3-5-13/h1-6,13H2,(H,14,16)
InChIKeyLJYGNEKGUUIYAQ-UHFFFAOYSA-N
XLogP2.49
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hexane-1,6-diamine?
The IUPAC name of N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hexane-1,6-diamine (CID 107845141) is N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hexane-1,6-diamine.
What is the SMILES notation for N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hexane-1,6-diamine?
The canonical SMILES for N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hexane-1,6-diamine is NCCCCCCNc1nnc(C(F)(F)F)s1.
What is the InChIKey of N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hexane-1,6-diamine?
The InChIKey is LJYGNEKGUUIYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c10-9(11,12)7-15-16-8(17-7)14-6-4-2-1-3-5-13/h1-6,13H2,(H,14,16).
What are the key properties of N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hexane-1,6-diamine?
N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hexane-1,6-diamine has a molecular weight of 268.31 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hexane-1,6-diamine is sourced from PubChem (CID 107845141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).