N-(2,1,3-benzoxadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propanamide

C16H12F3N3O2 — CID 4895558

IUPACN-(2,1,3-benzoxadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1cccc(C(F)(F)F)c1)Nc1cccc2nonc12
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)11-4-1-3-10(9-11)7-8-14(23)20-12-5-2-6-13-15(12)22-24-21-13/h1-6,9H,7-8H2,(H,20,23)
InChIKeyOHTFJUMLWYJKGU-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.81
Rot. Bonds4

About N-(2,1,3-benzoxadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propanamide

N-(2,1,3-benzoxadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 4895558) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID4895558
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC NameN-(2,1,3-benzoxadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1cccc(C(F)(F)F)c1)Nc1cccc2nonc12
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)11-4-1-3-10(9-11)7-8-14(23)20-12-5-2-6-13-15(12)22-24-21-13/h1-6,9H,7-8H2,(H,20,23)
InChIKeyOHTFJUMLWYJKGU-UHFFFAOYSA-N
XLogP3.81
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,1,3-benzoxadiazol-4-yl)acetamide
CID 585399
N-(2H-benzotriazol-4-yl)-3-(3-fluorophenyl)propanamide
CID 110732173
2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid
CID 4972507
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid
CID 15574688
N-(2,3-dibromophenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 67184957
N-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 135159119
N-[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]pentanamide
CID 149202431
N-[3-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54837317
3-(3-fluorophenyl)-N-quinolin-5-ylpropanamide
CID 34382272
N-(2,1,3-benzothiadiazol-4-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 16522774
N-[2-(ethylaminomethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 119440376

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propanamide (CID 4895558) is N-(2,1,3-benzoxadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propanamide is O=C(CCc1cccc(C(F)(F)F)c1)Nc1cccc2nonc12.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is OHTFJUMLWYJKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c17-16(18,19)11-4-1-3-10(9-11)7-8-14(23)20-12-5-2-6-13-15(12)22-24-21-13/h1-6,9H,7-8H2,(H,20,23).
What are the key properties of N-(2,1,3-benzoxadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propanamide?
N-(2,1,3-benzoxadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 335.29 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 4895558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).