[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]carbamic acid

C13H13F4NO4 — CID 87107805

IUPAC[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]carbamic acid
SMILESCC(C)(C)ON(C(=O)O)C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C13H13F4NO4/c1-12(2,3)22-18(11(20)21)10(19)7-5-4-6-8(9(7)14)13(15,16)17/h4-6H,1-3H3,(H,20,21)
InChIKeyITASMSZPMVTKNB-UHFFFAOYSA-N
MW323.24 g/mol
LogP3.69
Rot. Bonds2

About [2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]carbamic acid

[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]carbamic acid (PubChem CID 87107805) has the molecular formula C13H13F4NO4 and a molecular weight of 323.24 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]carbamic acid.

Molecular Properties

Compound Name[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]carbamic acid
PubChem CID87107805
Molecular FormulaC13H13F4NO4
Molecular Weight323.24 g/mol
Exact Mass323.08
IUPAC Name[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]carbamic acid
SMILESCC(C)(C)ON(C(=O)O)C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C13H13F4NO4/c1-12(2,3)22-18(11(20)21)10(19)7-5-4-6-8(9(7)14)13(15,16)17/h4-6H,1-3H3,(H,20,21)
InChIKeyITASMSZPMVTKNB-UHFFFAOYSA-N
XLogP3.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzamide, 2-fluoro-N-methoxy-N-methyl-3-(trifluoromethyl)-
CID 11196047
N-Methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 14069349
3-(Trifluoromethyl)-N-(pivaloyloxy)benzamide
CID 138975212
tert-butyl N-(4-fluorobenzoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 139125873
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(trifluoromethyl)benzoyl]carbamate
CID 154709957
2-fluoro-N-hydroxy-3-(trifluoromethyl)benzamide
CID 18696136
Acetic acid;3-(trifluoromethyl)benzamide
CID 19864609
[3-(Trifluoromethyl)benzoyl]carbamic acid
CID 21202739
3-Fluoro-N-methoxy-N-methyl-5-(trifluoromethyl)benzamide
CID 23596826
2-Fluoro-N-methoxy-N-methyl-5-(trifluoromethyl)benzamide
CID 53417066
Chloro-(2,6-difluorobenzoyl)carbamic acid
CID 57194910
N-methoxy-N,3-dimethyl-5-(trifluoromethyl)benzamide
CID 58319295

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]carbamic acid?
The IUPAC name of [2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]carbamic acid (CID 87107805) is [2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]carbamic acid.
What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]carbamic acid?
The canonical SMILES for [2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]carbamic acid is CC(C)(C)ON(C(=O)O)C(=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of [2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]carbamic acid?
The InChIKey is ITASMSZPMVTKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO4/c1-12(2,3)22-18(11(20)21)10(19)7-5-4-6-8(9(7)14)13(15,16)17/h4-6H,1-3H3,(H,20,21).
What are the key properties of [2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]carbamic acid?
[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]carbamic acid has a molecular weight of 323.24 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]carbamic acid is sourced from PubChem (CID 87107805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).