[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)carbamic acid

C17H21F4NO4 — CID 87106901

IUPAC[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)carbamic acid
SMILESCC(C)(C)CC(C)(C)ON(C(=O)O)C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C17H21F4NO4/c1-15(2,3)9-16(4,5)26-22(14(24)25)13(23)10-7-6-8-11(12(10)18)17(19,20)21/h6-8H,9H2,1-5H3,(H,24,25)
InChIKeyJDJYVHWWVJTDEG-UHFFFAOYSA-N
MW379.35 g/mol
LogP5.11
Rot. Bonds4

About [2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)carbamic acid

[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)carbamic acid (PubChem CID 87106901) has the molecular formula C17H21F4NO4 and a molecular weight of 379.35 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)carbamic acid.

Molecular Properties

Compound Name[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)carbamic acid
PubChem CID87106901
Molecular FormulaC17H21F4NO4
Molecular Weight379.35 g/mol
Exact Mass379.14
IUPAC Name[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)carbamic acid
SMILESCC(C)(C)CC(C)(C)ON(C(=O)O)C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C17H21F4NO4/c1-15(2,3)9-16(4,5)26-22(14(24)25)13(23)10-7-6-8-11(12(10)18)17(19,20)21/h6-8H,9H2,1-5H3,(H,24,25)
InChIKeyJDJYVHWWVJTDEG-UHFFFAOYSA-N
XLogP5.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.35
LogP ≤ 55.11
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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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)carbamic acid?
The IUPAC name of [2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)carbamic acid (CID 87106901) is [2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)carbamic acid.
What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)carbamic acid?
The canonical SMILES for [2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)carbamic acid is CC(C)(C)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]-(2,4,4-trimethylpentan-2-yloxy)carbamic acid?
The InChIKey is JDJYVHWWVJTDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4NO4/c1-15(2,3)9-16(4,5)26-22(14(24)25)13(23)10-7-6-8-11(12(10)18)17(19,20)21/h6-8H,9H2,1-5H3,(H,24,25).
What are the key properties of [2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)carbamic acid?
[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)carbamic acid has a molecular weight of 379.35 g/mol, XLogP of 5.11, 4 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]-(2,4,4-trimethylpentan-2-yloxy)carbamic acid is sourced from PubChem (CID 87106901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).