N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,3-benzothiadiazole-5-carboxamide

C16H12F3N3O2S — CID 46261955

IUPACN-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,3-benzothiadiazole-5-carboxamide
SMILESO=C(Nc1ccc(COCC(F)(F)F)cc1)c1ccc2snnc2c1
InChIInChI=1S/C16H12F3N3O2S/c17-16(18,19)9-24-8-10-1-4-12(5-2-10)20-15(23)11-3-6-14-13(7-11)21-22-25-14/h1-7H,8-9H2,(H,20,23)
InChIKeyRENSCUNHBRJPMD-UHFFFAOYSA-N
MW367.35 g/mol
LogP4.02
Rot. Bonds5

About N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,3-benzothiadiazole-5-carboxamide

N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,3-benzothiadiazole-5-carboxamide (PubChem CID 46261955) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,3-benzothiadiazole-5-carboxamide
PubChem CID46261955
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC NameN-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,3-benzothiadiazole-5-carboxamide
SMILESO=C(Nc1ccc(COCC(F)(F)F)cc1)c1ccc2snnc2c1
InChIInChI=1S/C16H12F3N3O2S/c17-16(18,19)9-24-8-10-1-4-12(5-2-10)20-15(23)11-3-6-14-13(7-11)21-22-25-14/h1-7H,8-9H2,(H,20,23)
InChIKeyRENSCUNHBRJPMD-UHFFFAOYSA-N
XLogP4.02
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]benzamide
CID 46699470
N-(1,3-benzothiazol-2-yl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 35848386
N-(2-methyl-1,3-benzoxazol-5-yl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 24612049
N-[4-(ethoxymethyl)phenyl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 166220547
4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 91641393
N-propan-2-yl-1,2,3-benzothiadiazole-5-carboxamide
CID 1092686
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 35849591
N,N-dimethyl-3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]benzamide
CID 30379466
N-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-benzothiazole-6-carboxamide
CID 17481716
(5-chlorothiadiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 55562493
N-[4-(2,2,2-trifluoroethoxy)phenyl]-2H-benzotriazole-5-carboxamide
CID 17468094
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 18151175

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,3-benzothiadiazole-5-carboxamide (CID 46261955) is N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,3-benzothiadiazole-5-carboxamide is O=C(Nc1ccc(COCC(F)(F)F)cc1)c1ccc2snnc2c1.
What is the InChIKey of N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,3-benzothiadiazole-5-carboxamide?
The InChIKey is RENSCUNHBRJPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c17-16(18,19)9-24-8-10-1-4-12(5-2-10)20-15(23)11-3-6-14-13(7-11)21-22-25-14/h1-7H,8-9H2,(H,20,23).
What are the key properties of N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,3-benzothiadiazole-5-carboxamide?
N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,3-benzothiadiazole-5-carboxamide has a molecular weight of 367.35 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 46261955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).