N'-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C11H18F3N3S — CID 79261629

IUPACN'-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCc1nc(C)c(C(C)NCCNCC(F)(F)F)s1
InChIInChI=1S/C11H18F3N3S/c1-7(10-8(2)17-9(3)18-10)16-5-4-15-6-11(12,13)14/h7,15-16H,4-6H2,1-3H3
InChIKeyIYGJISIFPNFZRT-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.56
Rot. Bonds6

About N'-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

N'-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 79261629) has the molecular formula C11H18F3N3S and a molecular weight of 281.35 g/mol. Its IUPAC name is N'-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID79261629
Molecular FormulaC11H18F3N3S
Molecular Weight281.35 g/mol
Exact Mass281.12
IUPAC NameN'-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCc1nc(C)c(C(C)NCCNCC(F)(F)F)s1
InChIInChI=1S/C11H18F3N3S/c1-7(10-8(2)17-9(3)18-10)16-5-4-15-6-11(12,13)14/h7,15-16H,4-6H2,1-3H3
InChIKeyIYGJISIFPNFZRT-UHFFFAOYSA-N
XLogP2.56
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
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'-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N'-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 79261629) is N'-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N'-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is Cc1nc(C)c(C(C)NCCNCC(F)(F)F)s1.
What is the InChIKey of N'-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is IYGJISIFPNFZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3S/c1-7(10-8(2)17-9(3)18-10)16-5-4-15-6-11(12,13)14/h7,15-16H,4-6H2,1-3H3.
What are the key properties of N'-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N'-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 281.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 79261629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).