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

C13H13F3N2OS — CID 84596111

IUPAC2-(2,2-difluoroethoxy)-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
SMILESCc1csc(CNc2ccc(F)cc2OCC(F)F)n1
InChIInChI=1S/C13H13F3N2OS/c1-8-7-20-13(18-8)5-17-10-3-2-9(14)4-11(10)19-6-12(15)16/h2-4,7,12,17H,5-6H2,1H3
InChIKeyVXSFDOYCCMHAQZ-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.85
Rot. Bonds6

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

2-(2,2-difluoroethoxy)-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline (PubChem CID 84596111) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
PubChem CID84596111
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name2-(2,2-difluoroethoxy)-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
SMILESCc1csc(CNc2ccc(F)cc2OCC(F)F)n1
InChIInChI=1S/C13H13F3N2OS/c1-8-7-20-13(18-8)5-17-10-3-2-9(14)4-11(10)19-6-12(15)16/h2-4,7,12,17H,5-6H2,1H3
InChIKeyVXSFDOYCCMHAQZ-UHFFFAOYSA-N
XLogP3.85
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline?
The IUPAC name of 2-(2,2-difluoroethoxy)-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline (CID 84596111) is 2-(2,2-difluoroethoxy)-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline?
The canonical SMILES for 2-(2,2-difluoroethoxy)-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline is Cc1csc(CNc2ccc(F)cc2OCC(F)F)n1.
What is the InChIKey of 2-(2,2-difluoroethoxy)-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline?
The InChIKey is VXSFDOYCCMHAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-8-7-20-13(18-8)5-17-10-3-2-9(14)4-11(10)19-6-12(15)16/h2-4,7,12,17H,5-6H2,1H3.
What are the key properties of 2-(2,2-difluoroethoxy)-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline?
2-(2,2-difluoroethoxy)-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline has a molecular weight of 302.32 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline is sourced from PubChem (CID 84596111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).