1-(benzotriazol-1-yl-fluoro-hydroxymethyl)-3,3-dimethyl-1-(trifluoromethyl)urea

C11H11F4N5O2 — CID 141104139

IUPAC1-(benzotriazol-1-yl-fluoro-hydroxymethyl)-3,3-dimethyl-1-(trifluoromethyl)urea
SMILESCN(C)C(=O)N(C(F)(F)F)C(O)(F)n1nnc2ccccc21
InChIInChI=1S/C11H11F4N5O2/c1-18(2)9(21)19(10(12,13)14)11(15,22)20-8-6-4-3-5-7(8)16-17-20/h3-6,22H,1-2H3
InChIKeyYSNCNXBNZYNSFY-UHFFFAOYSA-N
MW321.23 g/mol
LogP1.46
Rot. Bonds2

About 1-(benzotriazol-1-yl-fluoro-hydroxymethyl)-3,3-dimethyl-1-(trifluoromethyl)urea

1-(benzotriazol-1-yl-fluoro-hydroxymethyl)-3,3-dimethyl-1-(trifluoromethyl)urea (PubChem CID 141104139) has the molecular formula C11H11F4N5O2 and a molecular weight of 321.23 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl-fluoro-hydroxymethyl)-3,3-dimethyl-1-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-(benzotriazol-1-yl-fluoro-hydroxymethyl)-3,3-dimethyl-1-(trifluoromethyl)urea
PubChem CID141104139
Molecular FormulaC11H11F4N5O2
Molecular Weight321.23 g/mol
Exact Mass321.08
IUPAC Name1-(benzotriazol-1-yl-fluoro-hydroxymethyl)-3,3-dimethyl-1-(trifluoromethyl)urea
SMILESCN(C)C(=O)N(C(F)(F)F)C(O)(F)n1nnc2ccccc21
InChIInChI=1S/C11H11F4N5O2/c1-18(2)9(21)19(10(12,13)14)11(15,22)20-8-6-4-3-5-7(8)16-17-20/h3-6,22H,1-2H3
InChIKeyYSNCNXBNZYNSFY-UHFFFAOYSA-N
XLogP1.46
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(benzotriazol-1-yl)-1-N,1-N,1-N',1-N'-tetramethylethane-1,1-diamine
CID 70885057
1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea
CID 3839558
2-(benzotriazol-1-yl)-2-ethylbutanoic acid
CID 82152137
2-(benzotriazol-1-yl)-2,2-difluoroethanol
CID 118312748
2-(benzotriazol-1-yl)-2-methylpentanoic acid
CID 114993659
1-[2-(benzotriazol-2-yl)propan-2-yl]benzotriazole
CID 4311537
1-(benzotriazol-1-ylmethyl)-1,3-dimethylurea
CID 3662418
4-[benzotriazol-1-yl(methyl)amino]benzoic acid
CID 70195823
2-(benzotriazol-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 47007781
1-(benzotriazol-1-yloxy)-1-fluoro-N,N,N',N'-tetramethylmethanediamine
CID 141407796
2-(benzotriazol-1-yl)-2-(2-methylphenyl)-1,2-diphenylethanone
CID 3693710
[1-(benzotriazol-1-yl)-1-[(2-methylpropan-2-yl)oxy]ethyl]-trimethylsilane
CID 3405189

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl-fluoro-hydroxymethyl)-3,3-dimethyl-1-(trifluoromethyl)urea?
The IUPAC name of 1-(benzotriazol-1-yl-fluoro-hydroxymethyl)-3,3-dimethyl-1-(trifluoromethyl)urea (CID 141104139) is 1-(benzotriazol-1-yl-fluoro-hydroxymethyl)-3,3-dimethyl-1-(trifluoromethyl)urea.
What is the SMILES notation for 1-(benzotriazol-1-yl-fluoro-hydroxymethyl)-3,3-dimethyl-1-(trifluoromethyl)urea?
The canonical SMILES for 1-(benzotriazol-1-yl-fluoro-hydroxymethyl)-3,3-dimethyl-1-(trifluoromethyl)urea is CN(C)C(=O)N(C(F)(F)F)C(O)(F)n1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl-fluoro-hydroxymethyl)-3,3-dimethyl-1-(trifluoromethyl)urea?
The InChIKey is YSNCNXBNZYNSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N5O2/c1-18(2)9(21)19(10(12,13)14)11(15,22)20-8-6-4-3-5-7(8)16-17-20/h3-6,22H,1-2H3.
What are the key properties of 1-(benzotriazol-1-yl-fluoro-hydroxymethyl)-3,3-dimethyl-1-(trifluoromethyl)urea?
1-(benzotriazol-1-yl-fluoro-hydroxymethyl)-3,3-dimethyl-1-(trifluoromethyl)urea has a molecular weight of 321.23 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl-fluoro-hydroxymethyl)-3,3-dimethyl-1-(trifluoromethyl)urea is sourced from PubChem (CID 141104139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).