2,2,2-trichloroethyl N-(1,2-benzoxazol-3-ylamino)carbamate

C10H8Cl3N3O3 — CID 174624892

IUPAC2,2,2-trichloroethyl N-(1,2-benzoxazol-3-ylamino)carbamate
SMILESO=C(NNc1noc2ccccc12)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H8Cl3N3O3/c11-10(12,13)5-18-9(17)15-14-8-6-3-1-2-4-7(6)19-16-8/h1-4H,5H2,(H,14,16)(H,15,17)
InChIKeyDWEMTANZAANJNH-UHFFFAOYSA-N
MW324.55 g/mol
LogP3.25
Rot. Bonds3

About 2,2,2-trichloroethyl N-(1,2-benzoxazol-3-ylamino)carbamate

2,2,2-trichloroethyl N-(1,2-benzoxazol-3-ylamino)carbamate (PubChem CID 174624892) has the molecular formula C10H8Cl3N3O3 and a molecular weight of 324.55 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-(1,2-benzoxazol-3-ylamino)carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-(1,2-benzoxazol-3-ylamino)carbamate
PubChem CID174624892
Molecular FormulaC10H8Cl3N3O3
Molecular Weight324.55 g/mol
Exact Mass322.96
IUPAC Name2,2,2-trichloroethyl N-(1,2-benzoxazol-3-ylamino)carbamate
SMILESO=C(NNc1noc2ccccc12)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H8Cl3N3O3/c11-10(12,13)5-18-9(17)15-14-8-6-3-1-2-4-7(6)19-16-8/h1-4H,5H2,(H,14,16)(H,15,17)
InChIKeyDWEMTANZAANJNH-UHFFFAOYSA-N
XLogP3.25
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.55
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethoxy)-1,2-benzoxazol-3-amine
CID 18696093
2-(1,2-benzoxazol-3-ylamino)-2,3-dimethylbutanamide
CID 112738273
2,2,2-trichloroethyl N-[6-chloro-4-(2,6-difluorophenyl)-1,2-benzoxazol-3-yl]carbamate
CID 171548166
2-(1,2-benzoxazol-3-ylamino)-2-methylpentanoic acid
CID 114265510
naphthalen-2-yl N-(1,2-benzoxazol-3-yl)carbamate
CID 67410130
benzyl 4-(1,2-benzoxazol-3-ylcarbamoyl)piperazine-1-carboxylate
CID 68780053
2,2,2-trichloroethyl 4-oxochromene-2-carboxylate
CID 901150
2-(1,2-benzoxazol-3-ylamino)propanoic acid
CID 69119449
2,2,2-trichloroethyl N-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl)carbamate
CID 146571299
ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate
CID 15983624
1-benzothiophen-3-yl N-(1,2-benzoxazol-3-yl)carbamate
CID 67407286
N-(1-chloropropan-2-yl)-1,2-benzoxazol-3-amine
CID 130501912

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-(1,2-benzoxazol-3-ylamino)carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-(1,2-benzoxazol-3-ylamino)carbamate (CID 174624892) is 2,2,2-trichloroethyl N-(1,2-benzoxazol-3-ylamino)carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-(1,2-benzoxazol-3-ylamino)carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-(1,2-benzoxazol-3-ylamino)carbamate is O=C(NNc1noc2ccccc12)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-(1,2-benzoxazol-3-ylamino)carbamate?
The InChIKey is DWEMTANZAANJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3N3O3/c11-10(12,13)5-18-9(17)15-14-8-6-3-1-2-4-7(6)19-16-8/h1-4H,5H2,(H,14,16)(H,15,17).
What are the key properties of 2,2,2-trichloroethyl N-(1,2-benzoxazol-3-ylamino)carbamate?
2,2,2-trichloroethyl N-(1,2-benzoxazol-3-ylamino)carbamate has a molecular weight of 324.55 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-(1,2-benzoxazol-3-ylamino)carbamate is sourced from PubChem (CID 174624892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).