2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline

C13H14F2N2OS — CID 71849577

IUPAC2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCc1ncsc1CNc1ccccc1OCC(F)F
InChIInChI=1S/C13H14F2N2OS/c1-9-12(19-8-17-9)6-16-10-4-2-3-5-11(10)18-7-13(14)15/h2-5,8,13,16H,6-7H2,1H3
InChIKeyCRPYUXGWCXLTJQ-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.71
Rot. Bonds6

About 2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline

2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline (PubChem CID 71849577) has the molecular formula C13H14F2N2OS and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
PubChem CID71849577
Molecular FormulaC13H14F2N2OS
Molecular Weight284.33 g/mol
Exact Mass284.08
IUPAC Name2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCc1ncsc1CNc1ccccc1OCC(F)F
InChIInChI=1S/C13H14F2N2OS/c1-9-12(19-8-17-9)6-16-10-4-2-3-5-11(10)18-7-13(14)15/h2-5,8,13,16H,6-7H2,1H3
InChIKeyCRPYUXGWCXLTJQ-UHFFFAOYSA-N
XLogP3.71
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.71
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)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline?
The IUPAC name of 2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline (CID 71849577) is 2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline?
The canonical SMILES for 2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline is Cc1ncsc1CNc1ccccc1OCC(F)F.
What is the InChIKey of 2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline?
The InChIKey is CRPYUXGWCXLTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2OS/c1-9-12(19-8-17-9)6-16-10-4-2-3-5-11(10)18-7-13(14)15/h2-5,8,13,16H,6-7H2,1H3.
What are the key properties of 2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline?
2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline has a molecular weight of 284.33 g/mol, XLogP of 3.71, 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)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline is sourced from PubChem (CID 71849577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).