N,N'-dimethyl-N'-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propane-1,3-diamine

C9H14F3N3S — CID 106784025

IUPACN,N'-dimethyl-N'-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propane-1,3-diamine
SMILESCNCCCN(C)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H14F3N3S/c1-13-4-3-5-15(2)7-6-14-8(16-7)9(10,11)12/h6,13H,3-5H2,1-2H3
InChIKeyHATWVQPKYABDLS-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.21
Rot. Bonds5

About N,N'-dimethyl-N'-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propane-1,3-diamine

N,N'-dimethyl-N'-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propane-1,3-diamine (PubChem CID 106784025) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propane-1,3-diamine
PubChem CID106784025
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC NameN,N'-dimethyl-N'-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propane-1,3-diamine
SMILESCNCCCN(C)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H14F3N3S/c1-13-4-3-5-15(2)7-6-14-8(16-7)9(10,11)12/h6,13H,3-5H2,1-2H3
InChIKeyHATWVQPKYABDLS-UHFFFAOYSA-N
XLogP2.21
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,N'-dimethyl-N'-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propane-1,3-diamine?
The IUPAC name of N,N'-dimethyl-N'-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propane-1,3-diamine (CID 106784025) is N,N'-dimethyl-N'-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propane-1,3-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propane-1,3-diamine?
The canonical SMILES for N,N'-dimethyl-N'-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propane-1,3-diamine is CNCCCN(C)c1cnc(C(F)(F)F)s1.
What is the InChIKey of N,N'-dimethyl-N'-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propane-1,3-diamine?
The InChIKey is HATWVQPKYABDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-13-4-3-5-15(2)7-6-14-8(16-7)9(10,11)12/h6,13H,3-5H2,1-2H3.
What are the key properties of N,N'-dimethyl-N'-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propane-1,3-diamine?
N,N'-dimethyl-N'-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propane-1,3-diamine has a molecular weight of 253.29 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propane-1,3-diamine is sourced from PubChem (CID 106784025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).