1-[4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine

C13H12F4N2OS — CID 102747439

IUPAC1-[4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine
SMILESCNCc1nc(COc2ccc(F)c(C(F)(F)F)c2)cs1
InChIInChI=1S/C13H12F4N2OS/c1-18-5-12-19-8(7-21-12)6-20-9-2-3-11(14)10(4-9)13(15,16)17/h2-4,7,18H,5-6H2,1H3
InChIKeyBQMFYAOJMSIMBX-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.60
Rot. Bonds5

About 1-[4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine

1-[4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine (PubChem CID 102747439) has the molecular formula C13H12F4N2OS and a molecular weight of 320.31 g/mol. Its IUPAC name is 1-[4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine
PubChem CID102747439
Molecular FormulaC13H12F4N2OS
Molecular Weight320.31 g/mol
Exact Mass320.06
IUPAC Name1-[4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine
SMILESCNCc1nc(COc2ccc(F)c(C(F)(F)F)c2)cs1
InChIInChI=1S/C13H12F4N2OS/c1-18-5-12-19-8(7-21-12)6-20-9-2-3-11(14)10(4-9)13(15,16)17/h2-4,7,18H,5-6H2,1H3
InChIKeyBQMFYAOJMSIMBX-UHFFFAOYSA-N
XLogP3.60
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine (CID 102747439) is 1-[4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine is CNCc1nc(COc2ccc(F)c(C(F)(F)F)c2)cs1.
What is the InChIKey of 1-[4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine?
The InChIKey is BQMFYAOJMSIMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2OS/c1-18-5-12-19-8(7-21-12)6-20-9-2-3-11(14)10(4-9)13(15,16)17/h2-4,7,18H,5-6H2,1H3.
What are the key properties of 1-[4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine?
1-[4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine has a molecular weight of 320.31 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine is sourced from PubChem (CID 102747439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).