N-[(5-bromofuran-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C12H12BrF3N2OS — CID 106785529

IUPACN-[(5-bromofuran-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)o1)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C12H12BrF3N2OS/c1-2-5-17-10(7-3-4-9(13)19-7)8-6-18-11(20-8)12(14,15)16/h3-4,6,10,17H,2,5H2,1H3
InChIKeyDXUBRUVLVRZUOH-UHFFFAOYSA-N
MW369.21 g/mol
LogP4.61
Rot. Bonds5

About N-[(5-bromofuran-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[(5-bromofuran-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 106785529) has the molecular formula C12H12BrF3N2OS and a molecular weight of 369.21 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID106785529
Molecular FormulaC12H12BrF3N2OS
Molecular Weight369.21 g/mol
Exact Mass367.98
IUPAC NameN-[(5-bromofuran-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)o1)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C12H12BrF3N2OS/c1-2-5-17-10(7-3-4-9(13)19-7)8-6-18-11(20-8)12(14,15)16/h3-4,6,10,17H,2,5H2,1H3
InChIKeyDXUBRUVLVRZUOH-UHFFFAOYSA-N
XLogP4.61
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[(5-bromofuran-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 106785529) is N-[(5-bromofuran-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromofuran-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromofuran-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNC(c1ccc(Br)o1)c1cnc(C(F)(F)F)s1.
What is the InChIKey of N-[(5-bromofuran-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is DXUBRUVLVRZUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2OS/c1-2-5-17-10(7-3-4-9(13)19-7)8-6-18-11(20-8)12(14,15)16/h3-4,6,10,17H,2,5H2,1H3.
What are the key properties of N-[(5-bromofuran-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[(5-bromofuran-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 369.21 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 106785529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).