[(E)-[cyano-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylidene]amino] N,N-dimethylcarbamate

C13H9F3N4O3 — CID 166626393

IUPAC[(E)-[cyano-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylidene]amino] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O/N=C(\C#N)c1nc2ccc(C(F)(F)F)cc2o1
InChIInChI=1S/C13H9F3N4O3/c1-20(2)12(21)23-19-9(6-17)11-18-8-4-3-7(13(14,15)16)5-10(8)22-11/h3-5H,1-2H3/b19-9+
InChIKeyFFJDJLZGCNFKRK-DJKKODMXSA-N
MW326.23 g/mol
LogP2.77
Rot. Bonds2

About [(E)-[cyano-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylidene]amino] N,N-dimethylcarbamate

[(E)-[cyano-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylidene]amino] N,N-dimethylcarbamate (PubChem CID 166626393) has the molecular formula C13H9F3N4O3 and a molecular weight of 326.23 g/mol. Its IUPAC name is [(E)-[cyano-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylidene]amino] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E)-[cyano-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylidene]amino] N,N-dimethylcarbamate
PubChem CID166626393
Molecular FormulaC13H9F3N4O3
Molecular Weight326.23 g/mol
Exact Mass326.06
IUPAC Name[(E)-[cyano-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylidene]amino] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O/N=C(\C#N)c1nc2ccc(C(F)(F)F)cc2o1
InChIInChI=1S/C13H9F3N4O3/c1-20(2)12(21)23-19-9(6-17)11-18-8-4-3-7(13(14,15)16)5-10(8)22-11/h3-5H,1-2H3/b19-9+
InChIKeyFFJDJLZGCNFKRK-DJKKODMXSA-N
XLogP2.77
TPSA91.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Benzoxazole, 2-phenyl-
CID 70030
2-p-Tolylbenzoxazole
CID 70039
2,5-Dimethylbenzoxazole
CID 21884
3-(6-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 721026
2,5,6-Trimethylbenzoxazole
CID 87965
2-Methyl-1,3-benzoxazole-6-carboxylic acid
CID 18475689
2-(1,3-Benzoxazol-2-yl)acetonitrile
CID 843325
3-((4-Methylbenzoxazol-2-ylmethyl)amino)-5-ethyl-6-methlpyridin-2(1H)-one
CID 453442
4-(6-(125I)iodo-1,3-benzoxazol-2-yl)-N,N-dimethyl(125I)aniline
CID 71453187
N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]propanamide
CID 774880
N-{4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl}acetamide
CID 5931639
4-(6-Methyl-benzooxazol-2-ylmethyl)-phenylamine
CID 648914

Frequently Asked Questions

What is the IUPAC name of [(E)-[cyano-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylidene]amino] N,N-dimethylcarbamate?
The IUPAC name of [(E)-[cyano-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylidene]amino] N,N-dimethylcarbamate (CID 166626393) is [(E)-[cyano-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylidene]amino] N,N-dimethylcarbamate.
What is the SMILES notation for [(E)-[cyano-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylidene]amino] N,N-dimethylcarbamate?
The canonical SMILES for [(E)-[cyano-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylidene]amino] N,N-dimethylcarbamate is CN(C)C(=O)O/N=C(\C#N)c1nc2ccc(C(F)(F)F)cc2o1.
What is the InChIKey of [(E)-[cyano-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylidene]amino] N,N-dimethylcarbamate?
The InChIKey is FFJDJLZGCNFKRK-DJKKODMXSA-N. The full InChI is InChI=1S/C13H9F3N4O3/c1-20(2)12(21)23-19-9(6-17)11-18-8-4-3-7(13(14,15)16)5-10(8)22-11/h3-5H,1-2H3/b19-9+.
What are the key properties of [(E)-[cyano-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylidene]amino] N,N-dimethylcarbamate?
[(E)-[cyano-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylidene]amino] N,N-dimethylcarbamate has a molecular weight of 326.23 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[cyano-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylidene]amino] N,N-dimethylcarbamate is sourced from PubChem (CID 166626393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).