4-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-amine

C13H19F3N2S — CID 106782385

IUPAC4-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-amine
SMILESCCC1CCCC(N)(c2cnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H19F3N2S/c1-2-9-4-3-6-12(17,7-5-9)10-8-18-11(19-10)13(14,15)16/h8-9H,2-7,17H2,1H3
InChIKeyMMPJYLWYWKTOIL-UHFFFAOYSA-N
MW292.37 g/mol
LogP4.31
Rot. Bonds2

About 4-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-amine

4-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-amine (PubChem CID 106782385) has the molecular formula C13H19F3N2S and a molecular weight of 292.37 g/mol. Its IUPAC name is 4-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-amine.

Molecular Properties

Compound Name4-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-amine
PubChem CID106782385
Molecular FormulaC13H19F3N2S
Molecular Weight292.37 g/mol
Exact Mass292.12
IUPAC Name4-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-amine
SMILESCCC1CCCC(N)(c2cnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H19F3N2S/c1-2-9-4-3-6-12(17,7-5-9)10-8-18-11(19-10)13(14,15)16/h8-9H,2-7,17H2,1H3
InChIKeyMMPJYLWYWKTOIL-UHFFFAOYSA-N
XLogP4.31
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-amine?
The IUPAC name of 4-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-amine (CID 106782385) is 4-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-amine.
What is the SMILES notation for 4-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-amine?
The canonical SMILES for 4-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-amine is CCC1CCCC(N)(c2cnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 4-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-amine?
The InChIKey is MMPJYLWYWKTOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2S/c1-2-9-4-3-6-12(17,7-5-9)10-8-18-11(19-10)13(14,15)16/h8-9H,2-7,17H2,1H3.
What are the key properties of 4-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-amine?
4-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-amine has a molecular weight of 292.37 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-amine is sourced from PubChem (CID 106782385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).