6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one

C14H9F3N2OS — CID 86342396

IUPAC6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(Nc3cccc(C(F)(F)F)c3)cc2s1
InChIInChI=1S/C14H9F3N2OS/c15-14(16,17)8-2-1-3-9(6-8)18-10-4-5-11-12(7-10)21-13(20)19-11/h1-7,18H,(H,19,20)
InChIKeyFDQUDHDFGFXQMZ-UHFFFAOYSA-N
MW310.30 g/mol
LogP4.35
Rot. Bonds2

About 6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one

6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one (PubChem CID 86342396) has the molecular formula C14H9F3N2OS and a molecular weight of 310.30 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one
PubChem CID86342396
Molecular FormulaC14H9F3N2OS
Molecular Weight310.30 g/mol
Exact Mass310.04
IUPAC Name6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(Nc3cccc(C(F)(F)F)c3)cc2s1
InChIInChI=1S/C14H9F3N2OS/c15-14(16,17)8-2-1-3-9(6-8)18-10-4-5-11-12(7-10)21-13(20)19-11/h1-7,18H,(H,19,20)
InChIKeyFDQUDHDFGFXQMZ-UHFFFAOYSA-N
XLogP4.35
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-methyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 117027255
7-[3-(trifluoromethyl)anilino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 86342434
[4-[3-(trifluoromethyl)anilino]phenyl]urea
CID 90643997
(2-oxo-1,3-dihydrobenzimidazol-5-yl)-[3-(trifluoromethyl)anilino]methanediolate
CID 162128884
4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014660
N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]aniline
CID 142703833
2,6-difluoro-N-[3-(trifluoromethyl)phenyl]aniline
CID 82536810
2-N,4-N-bis[3-(trifluoromethyl)phenyl]pyridine-2,4-diamine
CID 11696916
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]-1-benzothiophen-6-amine
CID 134135798
4-methyl-3-[3-(trifluoromethyl)anilino]-1H-pyridazin-6-one
CID 54766055
2-oxo-3H-1,3-benzothiazole-6-sulfonyl fluoride
CID 165459367
6-[bis(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]-1H-quinolin-2-one
CID 118329978

Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one (CID 86342396) is 6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc(Nc3cccc(C(F)(F)F)c3)cc2s1.
What is the InChIKey of 6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one?
The InChIKey is FDQUDHDFGFXQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2OS/c15-14(16,17)8-2-1-3-9(6-8)18-10-4-5-11-12(7-10)21-13(20)19-11/h1-7,18H,(H,19,20).
What are the key properties of 6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one?
6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one has a molecular weight of 310.30 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 86342396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).