N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine

C14H8F4N2O2S — CID 847805

IUPACN-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccc(F)c(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C14H8F4N2O2S/c15-11-6-5-8(7-10(11)14(16,17)18)19-13-9-3-1-2-4-12(9)23(21,22)20-13/h1-7H,(H,19,20)
InChIKeyGEXIDRSKYNTVAF-UHFFFAOYSA-N
MW344.29 g/mol
LogP3.41
Rot. Bonds1

About N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine

N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 847805) has the molecular formula C14H8F4N2O2S and a molecular weight of 344.29 g/mol. Its IUPAC name is N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID847805
Molecular FormulaC14H8F4N2O2S
Molecular Weight344.29 g/mol
Exact Mass344.02
IUPAC NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccc(F)c(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C14H8F4N2O2S/c15-11-6-5-8(7-10(11)14(16,17)18)19-13-9-3-1-2-4-12(9)23(21,22)20-13/h1-7H,(H,19,20)
InChIKeyGEXIDRSKYNTVAF-UHFFFAOYSA-N
XLogP3.41
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine (CID 847805) is N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine is O=S1(=O)N=C(Nc2ccc(F)c(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is GEXIDRSKYNTVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4N2O2S/c15-11-6-5-8(7-10(11)14(16,17)18)19-13-9-3-1-2-4-12(9)23(21,22)20-13/h1-7H,(H,19,20).
What are the key properties of N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine?
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 344.29 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 847805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).