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

C14H9F3N2S — CID 43247351

IUPAC3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline
SMILESNc1cccc(-c2nc3cc(C(F)(F)F)ccc3s2)c1
InChIInChI=1S/C14H9F3N2S/c15-14(16,17)9-4-5-12-11(7-9)19-13(20-12)8-2-1-3-10(18)6-8/h1-7H,18H2
InChIKeyBCRRHHJSNARHSE-UHFFFAOYSA-N
MW294.30 g/mol
LogP4.56
Rot. Bonds1

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

3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline (PubChem CID 43247351) has the molecular formula C14H9F3N2S and a molecular weight of 294.30 g/mol. Its IUPAC name is 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline.

Molecular Properties

Compound Name3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline
PubChem CID43247351
Molecular FormulaC14H9F3N2S
Molecular Weight294.30 g/mol
Exact Mass294.04
IUPAC Name3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline
SMILESNc1cccc(-c2nc3cc(C(F)(F)F)ccc3s2)c1
InChIInChI=1S/C14H9F3N2S/c15-14(16,17)9-4-5-12-11(7-9)19-13(20-12)8-2-1-3-10(18)6-8/h1-7H,18H2
InChIKeyBCRRHHJSNARHSE-UHFFFAOYSA-N
XLogP4.56
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 54.56
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

CID 152848151
CID 152848151
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-3-amine
CID 43134920
3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 61235672
4-iodo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline
CID 63525847
4-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline
CID 43247361
2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 3147179
ethane;2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-amine
CID 144945336
2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 79530408
2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 14980663
3-(6-ethyl-1,3-benzothiazol-2-yl)aniline
CID 54858916
2-(4-methylphenyl)-1,3-benzothiazol-5-amine
CID 67331050
2-(trifluoromethyl)-1,3-benzothiazol-5-amine
CID 45077489

Frequently Asked Questions

What is the IUPAC name of 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline?
The IUPAC name of 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline (CID 43247351) is 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline.
What is the SMILES notation for 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline?
The canonical SMILES for 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline is Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3s2)c1.
What is the InChIKey of 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline?
The InChIKey is BCRRHHJSNARHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2S/c15-14(16,17)9-4-5-12-11(7-9)19-13(20-12)8-2-1-3-10(18)6-8/h1-7H,18H2.
What are the key properties of 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline?
3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline has a molecular weight of 294.30 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline is sourced from PubChem (CID 43247351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).