N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-6,6,6-trifluorohexan-2-yl]cyclopropanamine

C15H23F3N2S — CID 116535754

IUPACN-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-6,6,6-trifluorohexan-2-yl]cyclopropanamine
SMILESCCc1nc(C(C)(CCCC(F)(F)F)NC2CC2)sc1C
InChIInChI=1S/C15H23F3N2S/c1-4-12-10(2)21-13(19-12)14(3,20-11-6-7-11)8-5-9-15(16,17)18/h11,20H,4-9H2,1-3H3
InChIKeyBROSRTGWIMUBID-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.71
Rot. Bonds7

About N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-6,6,6-trifluorohexan-2-yl]cyclopropanamine

N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-6,6,6-trifluorohexan-2-yl]cyclopropanamine (PubChem CID 116535754) has the molecular formula C15H23F3N2S and a molecular weight of 320.42 g/mol. Its IUPAC name is N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-6,6,6-trifluorohexan-2-yl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-6,6,6-trifluorohexan-2-yl]cyclopropanamine
PubChem CID116535754
Molecular FormulaC15H23F3N2S
Molecular Weight320.42 g/mol
Exact Mass320.15
IUPAC NameN-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-6,6,6-trifluorohexan-2-yl]cyclopropanamine
SMILESCCc1nc(C(C)(CCCC(F)(F)F)NC2CC2)sc1C
InChIInChI=1S/C15H23F3N2S/c1-4-12-10(2)21-13(19-12)14(3,20-11-6-7-11)8-5-9-15(16,17)18/h11,20H,4-9H2,1-3H3
InChIKeyBROSRTGWIMUBID-UHFFFAOYSA-N
XLogP4.71
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-6,6,6-trifluorohexan-2-yl]cyclopropanamine?
The IUPAC name of N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-6,6,6-trifluorohexan-2-yl]cyclopropanamine (CID 116535754) is N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-6,6,6-trifluorohexan-2-yl]cyclopropanamine.
What is the SMILES notation for N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-6,6,6-trifluorohexan-2-yl]cyclopropanamine?
The canonical SMILES for N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-6,6,6-trifluorohexan-2-yl]cyclopropanamine is CCc1nc(C(C)(CCCC(F)(F)F)NC2CC2)sc1C.
What is the InChIKey of N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-6,6,6-trifluorohexan-2-yl]cyclopropanamine?
The InChIKey is BROSRTGWIMUBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2S/c1-4-12-10(2)21-13(19-12)14(3,20-11-6-7-11)8-5-9-15(16,17)18/h11,20H,4-9H2,1-3H3.
What are the key properties of N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-6,6,6-trifluorohexan-2-yl]cyclopropanamine?
N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-6,6,6-trifluorohexan-2-yl]cyclopropanamine has a molecular weight of 320.42 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-6,6,6-trifluorohexan-2-yl]cyclopropanamine is sourced from PubChem (CID 116535754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).