N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine

C9H13F3N2S — CID 63226330

IUPACN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCCc1nc(CNCCC(F)(F)F)cs1
InChIInChI=1S/C9H13F3N2S/c1-2-8-14-7(6-15-8)5-13-4-3-9(10,11)12/h6,13H,2-5H2,1H3
InChIKeyLCNOPJXEWBFPJO-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.75
Rot. Bonds5

About N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine

N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 63226330) has the molecular formula C9H13F3N2S and a molecular weight of 238.28 g/mol. Its IUPAC name is N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID63226330
Molecular FormulaC9H13F3N2S
Molecular Weight238.28 g/mol
Exact Mass238.08
IUPAC NameN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCCc1nc(CNCCC(F)(F)F)cs1
InChIInChI=1S/C9H13F3N2S/c1-2-8-14-7(6-15-8)5-13-4-3-9(10,11)12/h6,13H,2-5H2,1H3
InChIKeyLCNOPJXEWBFPJO-UHFFFAOYSA-N
XLogP2.75
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethanol
CID 60727164
3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 115592463
N',N'-diethyl-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
CID 60727171
6-[(2-ethyl-1,3-thiazol-4-yl)methylamino]hexan-3-ol
CID 115654661
4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103250366
3-[2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethylsulfanyl]propan-1-ol;hydrochloride
CID 115616096
1-(4-ethylphenyl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine
CID 103629573
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 55021494
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,2,3-trimethylbutan-1-amine
CID 102609934
5-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897555
2,2,2-trifluoro-N-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 113461190
4-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]phenol
CID 115603266

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine (CID 63226330) is N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine is CCc1nc(CNCCC(F)(F)F)cs1.
What is the InChIKey of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is LCNOPJXEWBFPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2S/c1-2-8-14-7(6-15-8)5-13-4-3-9(10,11)12/h6,13H,2-5H2,1H3.
What are the key properties of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine?
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 238.28 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 63226330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).