2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline

C15H11F3N2S — CID 79530408

IUPAC2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
SMILESCc1ccc2sc(-c3ccc(C(F)(F)F)cc3N)nc2c1
InChIInChI=1S/C15H11F3N2S/c1-8-2-5-13-12(6-8)20-14(21-13)10-4-3-9(7-11(10)19)15(16,17)18/h2-7H,19H2,1H3
InChIKeyDYHCQQSTONYJAD-UHFFFAOYSA-N
MW308.33 g/mol
LogP4.87
Rot. Bonds1

About 2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline

2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline (PubChem CID 79530408) has the molecular formula C15H11F3N2S and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
PubChem CID79530408
Molecular FormulaC15H11F3N2S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
SMILESCc1ccc2sc(-c3ccc(C(F)(F)F)cc3N)nc2c1
InChIInChI=1S/C15H11F3N2S/c1-8-2-5-13-12(6-8)20-14(21-13)10-4-3-9(7-11(10)19)15(16,17)18/h2-7H,19H2,1H3
InChIKeyDYHCQQSTONYJAD-UHFFFAOYSA-N
XLogP4.87
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline
CID 43247361
2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 14980663
5-chloro-2-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 43305050
3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 61235672
3-(5-methyl-1,3-benzothiazol-2-yl)naphthalen-2-amine
CID 43305013
4-iodo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline
CID 63525847
3,4-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 63021388
3-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)phenol
CID 136750938
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-3-amine
CID 43134920
5-(5-methyl-1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine
CID 64526919
4-methyl-5-(5-methyl-1,3-benzothiazol-2-yl)thiophen-2-amine
CID 43305023
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline (CID 79530408) is 2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline is Cc1ccc2sc(-c3ccc(C(F)(F)F)cc3N)nc2c1.
What is the InChIKey of 2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline?
The InChIKey is DYHCQQSTONYJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2S/c1-8-2-5-13-12(6-8)20-14(21-13)10-4-3-9(7-11(10)19)15(16,17)18/h2-7H,19H2,1H3.
What are the key properties of 2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline?
2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline has a molecular weight of 308.33 g/mol, XLogP of 4.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 79530408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).