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

C15H11F3N2S — CID 43247361

IUPAC4-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline
SMILESCc1ccc(N)c(-c2nc3cc(C(F)(F)F)ccc3s2)c1
InChIInChI=1S/C15H11F3N2S/c1-8-2-4-11(19)10(6-8)14-20-12-7-9(15(16,17)18)3-5-13(12)21-14/h2-7H,19H2,1H3
InChIKeyIYXMKUSYULEXFN-UHFFFAOYSA-N
MW308.33 g/mol
LogP4.87
Rot. Bonds1

About 4-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline

4-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline (PubChem CID 43247361) has the molecular formula C15H11F3N2S and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline.

Molecular Properties

Compound Name4-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline
PubChem CID43247361
Molecular FormulaC15H11F3N2S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name4-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline
SMILESCc1ccc(N)c(-c2nc3cc(C(F)(F)F)ccc3s2)c1
InChIInChI=1S/C15H11F3N2S/c1-8-2-4-11(19)10(6-8)14-20-12-7-9(15(16,17)18)3-5-13(12)21-14/h2-7H,19H2,1H3
InChIKeyIYXMKUSYULEXFN-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

2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 79530408
4-iodo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline
CID 63525847
3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 61235672
2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 14980663
3-(5-methyl-1,3-benzothiazol-2-yl)naphthalen-2-amine
CID 43305013
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-3-amine
CID 43134920
3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline
CID 43247351
5-chloro-2-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 43305050
N-(4-methylphenyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 43247454
3,4-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 63021388
CID 152848151
CID 152848151
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline?
The IUPAC name of 4-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline (CID 43247361) is 4-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline.
What is the SMILES notation for 4-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline?
The canonical SMILES for 4-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline is Cc1ccc(N)c(-c2nc3cc(C(F)(F)F)ccc3s2)c1.
What is the InChIKey of 4-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline?
The InChIKey is IYXMKUSYULEXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2S/c1-8-2-4-11(19)10(6-8)14-20-12-7-9(15(16,17)18)3-5-13(12)21-14/h2-7H,19H2,1H3.
What are the key properties of 4-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline?
4-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]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 4-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline is sourced from PubChem (CID 43247361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).