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

C14H9F3N2S — CID 14980663

IUPAC2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1-c1nc2ccccc2s1
InChIInChI=1S/C14H9F3N2S/c15-14(16,17)8-5-6-9(10(18)7-8)13-19-11-3-1-2-4-12(11)20-13/h1-7H,18H2
InChIKeyQGBIUKTVPCFHKJ-UHFFFAOYSA-N
MW294.30 g/mol
LogP4.56
Rot. Bonds1

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

2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline (PubChem CID 14980663) has the molecular formula C14H9F3N2S and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
PubChem CID14980663
Molecular FormulaC14H9F3N2S
Molecular Weight294.30 g/mol
Exact Mass294.04
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1-c1nc2ccccc2s1
InChIInChI=1S/C14H9F3N2S/c15-14(16,17)8-5-6-9(10(18)7-8)13-19-11-3-1-2-4-12(11)20-13/h1-7H,18H2
InChIKeyQGBIUKTVPCFHKJ-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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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline (CID 14980663) is 2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline?
The InChIKey is QGBIUKTVPCFHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2S/c15-14(16,17)8-5-6-9(10(18)7-8)13-19-11-3-1-2-4-12(11)20-13/h1-7H,18H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline?
2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)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 2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 14980663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).