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

C9H14F3N3S — CID 79261715

IUPACN-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCc1nc(CNCCNCC(F)(F)F)cs1
InChIInChI=1S/C9H14F3N3S/c1-7-15-8(5-16-7)4-13-2-3-14-6-9(10,11)12/h5,13-14H,2-4,6H2,1H3
InChIKeyZUVNQTVHAFXWLV-UHFFFAOYSA-N
MW253.29 g/mol
LogP1.69
Rot. Bonds6

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

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 79261715) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID79261715
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCc1nc(CNCCNCC(F)(F)F)cs1
InChIInChI=1S/C9H14F3N3S/c1-7-15-8(5-16-7)4-13-2-3-14-6-9(10,11)12/h5,13-14H,2-4,6H2,1H3
InChIKeyZUVNQTVHAFXWLV-UHFFFAOYSA-N
XLogP1.69
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 51.69
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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Related Compounds

3-methyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,3-diamine
CID 64677704
2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]butan-2-ol
CID 79361912
N-[2-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]ethanesulfonamide
CID 115595237
2-ethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,2-diamine
CID 79814325
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propan-2-yloxyethanamine
CID 61485001
2,2,2-trifluoro-N-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 113461190
4-[2-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]-1,3-thiazol-2-amine
CID 65485633
3-ethylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-1-amine
CID 65093047
2,2,2-trifluoroethyl N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamate
CID 47065587
N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine
CID 28780721
1-[2-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]cyclohexan-1-amine
CID 64677705
4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methylamino]pentan-3-ol
CID 115654712

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 79261715) is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is Cc1nc(CNCCNCC(F)(F)F)cs1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is ZUVNQTVHAFXWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-7-15-8(5-16-7)4-13-2-3-14-6-9(10,11)12/h5,13-14H,2-4,6H2,1H3.
What are the key properties of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 253.29 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 79261715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).