4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)aniline

C14H9F3N2OS — CID 13269402

IUPAC4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N2OS/c15-14(16,17)11-6-9(18)1-3-12(11)20-10-2-4-13-8(5-10)7-19-21-13/h1-7H,18H2
InChIKeyVMQXZAJTIXYBEL-UHFFFAOYSA-N
MW310.30 g/mol
LogP4.69
Rot. Bonds2

About 4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)aniline

4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)aniline (PubChem CID 13269402) has the molecular formula C14H9F3N2OS and a molecular weight of 310.30 g/mol. Its IUPAC name is 4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)aniline
PubChem CID13269402
Molecular FormulaC14H9F3N2OS
Molecular Weight310.30 g/mol
Exact Mass310.04
IUPAC Name4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N2OS/c15-14(16,17)11-6-9(18)1-3-12(11)20-10-2-4-13-8(5-10)7-19-21-13/h1-7H,18H2
InChIKeyVMQXZAJTIXYBEL-UHFFFAOYSA-N
XLogP4.69
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-Nitro-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole
CID 13269401
5-(4'-Methylaminocarbonylamino-2'-trifluoromethylphenoxy)-benzisothiazole
CID 13269415
1-[4-(1,2-Benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-propan-2-ylurea
CID 13269416
5-(4'-Dimethylaminocarbonylamino-2'-trifluoromethylphenoxy)-benzisothiazole
CID 13269417
3-[4-(1,2-Benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 13269419
3-[4-(1,2-Benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-di(butan-2-yl)urea
CID 13269421
1,2-Benzisothiazole, 5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-
CID 23320449
5-[4'-(N-methoxy-N-methylaminocarbonylamino)-2'-trifluoromethylphenoxy]-benzisothiazole
CID 53826873
4-(1,2-Benzoisothiazol-4-yloxy)-3-fluoroaniline
CID 68628730
4-(1,2-Benzoisothiazol-4-yloxy)-3-(trifluoromethyl)aniline
CID 68629469
1-[4-(1,2-Benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1-ethyl-3-(2-methylprop-2-enyl)urea
CID 70516172
1-[4-(1,2-Benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-cyclohexyl-1-methylurea
CID 70520520

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)aniline (CID 13269402) is 4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)aniline is Nc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)aniline?
The InChIKey is VMQXZAJTIXYBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2OS/c15-14(16,17)11-6-9(18)1-3-12(11)20-10-2-4-13-8(5-10)7-19-21-13/h1-7H,18H2.
What are the key properties of 4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)aniline?
4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)aniline has a molecular weight of 310.30 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 13269402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).