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

C9H14F3N3S — CID 121378930

IUPACN',N'-dimethyl-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine
SMILESCN(C)CCNCc1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H14F3N3S/c1-15(2)4-3-13-5-7-6-14-8(16-7)9(10,11)12/h6,13H,3-5H2,1-2H3
InChIKeyPXOFYYNLZIDJAR-UHFFFAOYSA-N
MW253.29 g/mol
LogP1.81
Rot. Bonds5

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

N',N'-dimethyl-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine (PubChem CID 121378930) 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]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine
PubChem CID121378930
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC NameN',N'-dimethyl-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine
SMILESCN(C)CCNCc1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H14F3N3S/c1-15(2)4-3-13-5-7-6-14-8(16-7)9(10,11)12/h6,13H,3-5H2,1-2H3
InChIKeyPXOFYYNLZIDJAR-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
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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Related Compounds

[(2-Ethyl-1,3-thiazol-5-yl)methyl](methyl)amine
CID 50987848
1-[(2-Methyl-1,3-thiazol-5-yl)methyl]piperazine
CID 52319808
N,2-Dimethyl-5-thiazolemethanamine
CID 20312952
(2-Methyl-1,3-thiazol-5-yl)methanamine
CID 19046689
1-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 19046697
(5-Methyl-1,3-thiazol-2-yl)methanamine
CID 24274472
Methyl(1,3-thiazol-5-ylmethyl)amine
CID 45121664
(2-Ethyl-1,3-thiazol-5-yl)methanamine
CID 60983127
[(2-Chloro-1,3-thiazol-5-yl)methyl](2-methylpropyl)amine hydrochloride
CID 154814392
1-[2-(Difluoromethyl)-1,3-thiazol-5-yl]methanamine hydrochloride
CID 165691597
1-[5-(Trifluoromethyl)-1,3-thiazol-2-yl]methanamine hydrochloride
CID 167734686
(2S)-2-N-ethyl-1-N,1-N-dimethyl-2-N-(1,3-thiazol-5-ylmethyl)propane-1,2-diamine
CID 100694202

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine (CID 121378930) is N',N'-dimethyl-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine is CN(C)CCNCc1cnc(C(F)(F)F)s1.
What is the InChIKey of N',N'-dimethyl-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine?
The InChIKey is PXOFYYNLZIDJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-15(2)4-3-13-5-7-6-14-8(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]methyl]ethane-1,2-diamine?
N',N'-dimethyl-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine has a molecular weight of 253.29 g/mol, XLogP of 1.81, 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]methyl]ethane-1,2-diamine is sourced from PubChem (CID 121378930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).