N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline

C12H10ClF3N2OS — CID 104879408

IUPACN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
SMILESFC(F)(F)COc1ccccc1NCc1ncc(Cl)s1
InChIInChI=1S/C12H10ClF3N2OS/c13-10-5-18-11(20-10)6-17-8-3-1-2-4-9(8)19-7-12(14,15)16/h1-5,17H,6-7H2
InChIKeyJGTDADIZCOBQTI-UHFFFAOYSA-N
MW322.74 g/mol
LogP4.35
Rot. Bonds5

About N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline

N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline (PubChem CID 104879408) has the molecular formula C12H10ClF3N2OS and a molecular weight of 322.74 g/mol. Its IUPAC name is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
PubChem CID104879408
Molecular FormulaC12H10ClF3N2OS
Molecular Weight322.74 g/mol
Exact Mass322.02
IUPAC NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
SMILESFC(F)(F)COc1ccccc1NCc1ncc(Cl)s1
InChIInChI=1S/C12H10ClF3N2OS/c13-10-5-18-11(20-10)6-17-8-3-1-2-4-9(8)19-7-12(14,15)16/h1-5,17H,6-7H2
InChIKeyJGTDADIZCOBQTI-UHFFFAOYSA-N
XLogP4.35
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline (CID 104879408) is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline is FC(F)(F)COc1ccccc1NCc1ncc(Cl)s1.
What is the InChIKey of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is JGTDADIZCOBQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2OS/c13-10-5-18-11(20-10)6-17-8-3-1-2-4-9(8)19-7-12(14,15)16/h1-5,17H,6-7H2.
What are the key properties of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 322.74 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 104879408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).