N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)aniline

C13H13F3N2OS — CID 71857360

IUPACN-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)aniline
SMILESCc1nc(CNc2cccc(OCC(F)(F)F)c2)cs1
InChIInChI=1S/C13H13F3N2OS/c1-9-18-11(7-20-9)6-17-10-3-2-4-12(5-10)19-8-13(14,15)16/h2-5,7,17H,6,8H2,1H3
InChIKeyALSYIQLPSWLUCY-UHFFFAOYSA-N
MW302.32 g/mol
LogP4.00
Rot. Bonds5

About N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)aniline

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)aniline (PubChem CID 71857360) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)aniline
PubChem CID71857360
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)aniline
SMILESCc1nc(CNc2cccc(OCC(F)(F)F)c2)cs1
InChIInChI=1S/C13H13F3N2OS/c1-9-18-11(7-20-9)6-17-10-3-2-4-12(5-10)19-8-13(14,15)16/h2-5,7,17H,6,8H2,1H3
InChIKeyALSYIQLPSWLUCY-UHFFFAOYSA-N
XLogP4.00
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)aniline (CID 71857360) is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)aniline is Cc1nc(CNc2cccc(OCC(F)(F)F)c2)cs1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is ALSYIQLPSWLUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-9-18-11(7-20-9)6-17-10-3-2-4-12(5-10)19-8-13(14,15)16/h2-5,7,17H,6,8H2,1H3.
What are the key properties of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)aniline?
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 302.32 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 71857360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).