N-[[4-ethyl-2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine

C12H17F3N2S — CID 113459680

IUPACN-[[4-ethyl-2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
SMILESCCc1nc(CCC(F)(F)F)sc1CNC1CC1
InChIInChI=1S/C12H17F3N2S/c1-2-9-10(7-16-8-3-4-8)18-11(17-9)5-6-12(13,14)15/h8,16H,2-7H2,1H3
InChIKeyDMZAJPDQMFYMEK-UHFFFAOYSA-N
MW278.34 g/mol
LogP3.45
Rot. Bonds6

About N-[[4-ethyl-2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine

N-[[4-ethyl-2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine (PubChem CID 113459680) has the molecular formula C12H17F3N2S and a molecular weight of 278.34 g/mol. Its IUPAC name is N-[[4-ethyl-2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-ethyl-2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
PubChem CID113459680
Molecular FormulaC12H17F3N2S
Molecular Weight278.34 g/mol
Exact Mass278.11
IUPAC NameN-[[4-ethyl-2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
SMILESCCc1nc(CCC(F)(F)F)sc1CNC1CC1
InChIInChI=1S/C12H17F3N2S/c1-2-9-10(7-16-8-3-4-8)18-11(17-9)5-6-12(13,14)15/h8,16H,2-7H2,1H3
InChIKeyDMZAJPDQMFYMEK-UHFFFAOYSA-N
XLogP3.45
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-ethyl-2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine (CID 113459680) is N-[[4-ethyl-2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-ethyl-2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-ethyl-2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine is CCc1nc(CCC(F)(F)F)sc1CNC1CC1.
What is the InChIKey of N-[[4-ethyl-2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine?
The InChIKey is DMZAJPDQMFYMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2S/c1-2-9-10(7-16-8-3-4-8)18-11(17-9)5-6-12(13,14)15/h8,16H,2-7H2,1H3.
What are the key properties of N-[[4-ethyl-2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine?
N-[[4-ethyl-2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine has a molecular weight of 278.34 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine is sourced from PubChem (CID 113459680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).