(3,4-dimethyl-1,2-oxazol-5-yl)-(2,2,2-trichloroethyl)carbamic acid

C8H9Cl3N2O3 — CID 68644114

IUPAC(3,4-dimethyl-1,2-oxazol-5-yl)-(2,2,2-trichloroethyl)carbamic acid
SMILESCc1noc(N(CC(Cl)(Cl)Cl)C(=O)O)c1C
InChIInChI=1S/C8H9Cl3N2O3/c1-4-5(2)12-16-6(4)13(7(14)15)3-8(9,10)11/h3H2,1-2H3,(H,14,15)
InChIKeyZGQPOWFSFFSUMF-UHFFFAOYSA-N
MW287.53 g/mol
LogP3.15
Rot. Bonds2

About (3,4-dimethyl-1,2-oxazol-5-yl)-(2,2,2-trichloroethyl)carbamic acid

(3,4-dimethyl-1,2-oxazol-5-yl)-(2,2,2-trichloroethyl)carbamic acid (PubChem CID 68644114) has the molecular formula C8H9Cl3N2O3 and a molecular weight of 287.53 g/mol. Its IUPAC name is (3,4-dimethyl-1,2-oxazol-5-yl)-(2,2,2-trichloroethyl)carbamic acid.

Molecular Properties

Compound Name(3,4-dimethyl-1,2-oxazol-5-yl)-(2,2,2-trichloroethyl)carbamic acid
PubChem CID68644114
Molecular FormulaC8H9Cl3N2O3
Molecular Weight287.53 g/mol
Exact Mass285.97
IUPAC Name(3,4-dimethyl-1,2-oxazol-5-yl)-(2,2,2-trichloroethyl)carbamic acid
SMILESCc1noc(N(CC(Cl)(Cl)Cl)C(=O)O)c1C
InChIInChI=1S/C8H9Cl3N2O3/c1-4-5(2)12-16-6(4)13(7(14)15)3-8(9,10)11/h3H2,1-2H3,(H,14,15)
InChIKeyZGQPOWFSFFSUMF-UHFFFAOYSA-N
XLogP3.15
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.53
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethyl-1,2-oxazol-5-yl)-(2,2,2-trichloroethyl)carbamic acid?
The IUPAC name of (3,4-dimethyl-1,2-oxazol-5-yl)-(2,2,2-trichloroethyl)carbamic acid (CID 68644114) is (3,4-dimethyl-1,2-oxazol-5-yl)-(2,2,2-trichloroethyl)carbamic acid.
What is the SMILES notation for (3,4-dimethyl-1,2-oxazol-5-yl)-(2,2,2-trichloroethyl)carbamic acid?
The canonical SMILES for (3,4-dimethyl-1,2-oxazol-5-yl)-(2,2,2-trichloroethyl)carbamic acid is Cc1noc(N(CC(Cl)(Cl)Cl)C(=O)O)c1C.
What is the InChIKey of (3,4-dimethyl-1,2-oxazol-5-yl)-(2,2,2-trichloroethyl)carbamic acid?
The InChIKey is ZGQPOWFSFFSUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl3N2O3/c1-4-5(2)12-16-6(4)13(7(14)15)3-8(9,10)11/h3H2,1-2H3,(H,14,15).
What are the key properties of (3,4-dimethyl-1,2-oxazol-5-yl)-(2,2,2-trichloroethyl)carbamic acid?
(3,4-dimethyl-1,2-oxazol-5-yl)-(2,2,2-trichloroethyl)carbamic acid has a molecular weight of 287.53 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-1,2-oxazol-5-yl)-(2,2,2-trichloroethyl)carbamic acid is sourced from PubChem (CID 68644114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).