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

C13H12ClF3N2S — CID 116699387

IUPAC3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCCc1nc(CNc2cc(Cl)cc(C(F)(F)F)c2)cs1
InChIInChI=1S/C13H12ClF3N2S/c1-2-12-19-11(7-20-12)6-18-10-4-8(13(15,16)17)3-9(14)5-10/h3-5,7,18H,2,6H2,1H3
InChIKeyXPZQMOBRCYYYOB-UHFFFAOYSA-N
MW320.77 g/mol
LogP4.99
Rot. Bonds4

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

3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 116699387) has the molecular formula C13H12ClF3N2S and a molecular weight of 320.77 g/mol. Its IUPAC name is 3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)aniline
PubChem CID116699387
Molecular FormulaC13H12ClF3N2S
Molecular Weight320.77 g/mol
Exact Mass320.04
IUPAC Name3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCCc1nc(CNc2cc(Cl)cc(C(F)(F)F)c2)cs1
InChIInChI=1S/C13H12ClF3N2S/c1-2-12-19-11(7-20-12)6-18-10-4-8(13(15,16)17)3-9(14)5-10/h3-5,7,18H,2,6H2,1H3
InChIKeyXPZQMOBRCYYYOB-UHFFFAOYSA-N
XLogP4.99
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)aniline (CID 116699387) is 3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)aniline is CCc1nc(CNc2cc(Cl)cc(C(F)(F)F)c2)cs1.
What is the InChIKey of 3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is XPZQMOBRCYYYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2S/c1-2-12-19-11(7-20-12)6-18-10-4-8(13(15,16)17)3-9(14)5-10/h3-5,7,18H,2,6H2,1H3.
What are the key properties of 3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)aniline?
3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 320.77 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 116699387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).