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

C12H11F3N2S — CID 54868708

IUPACN-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCc1ncc(CNc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C12H11F3N2S/c1-8-16-6-9(18-8)7-17-11-5-3-2-4-10(11)12(13,14)15/h2-6,17H,7H2,1H3
InChIKeyNIMNQMOBZYQYEF-UHFFFAOYSA-N
MW272.30 g/mol
LogP4.08
Rot. Bonds3

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

N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 54868708) has the molecular formula C12H11F3N2S and a molecular weight of 272.30 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline
PubChem CID54868708
Molecular FormulaC12H11F3N2S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC NameN-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCc1ncc(CNc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C12H11F3N2S/c1-8-16-6-9(18-8)7-17-11-5-3-2-4-10(11)12(13,14)15/h2-6,17H,7H2,1H3
InChIKeyNIMNQMOBZYQYEF-UHFFFAOYSA-N
XLogP4.08
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline (CID 54868708) is N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline is Cc1ncc(CNc2ccccc2C(F)(F)F)s1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is NIMNQMOBZYQYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2S/c1-8-16-6-9(18-8)7-17-11-5-3-2-4-10(11)12(13,14)15/h2-6,17H,7H2,1H3.
What are the key properties of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline?
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 272.30 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 54868708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).