2,2,2-trifluoroethyl N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]carbamate

C13H12F3N3O4 — CID 71931821

IUPAC2,2,2-trifluoroethyl N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]carbamate
SMILESCc1nc2ccc(NC(=O)CNC(=O)OCC(F)(F)F)cc2o1
InChIInChI=1S/C13H12F3N3O4/c1-7-18-9-3-2-8(4-10(9)23-7)19-11(20)5-17-12(21)22-6-13(14,15)16/h2-4H,5-6H2,1H3,(H,17,21)(H,19,20)
InChIKeyBRNOEKRHPBYFLM-UHFFFAOYSA-N
MW331.25 g/mol
LogP2.36
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]carbamate

2,2,2-trifluoroethyl N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]carbamate (PubChem CID 71931821) has the molecular formula C13H12F3N3O4 and a molecular weight of 331.25 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]carbamate
PubChem CID71931821
Molecular FormulaC13H12F3N3O4
Molecular Weight331.25 g/mol
Exact Mass331.08
IUPAC Name2,2,2-trifluoroethyl N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]carbamate
SMILESCc1nc2ccc(NC(=O)CNC(=O)OCC(F)(F)F)cc2o1
InChIInChI=1S/C13H12F3N3O4/c1-7-18-9-3-2-8(4-10(9)23-7)19-11(20)5-17-12(21)22-6-13(14,15)16/h2-4H,5-6H2,1H3,(H,17,21)(H,19,20)
InChIKeyBRNOEKRHPBYFLM-UHFFFAOYSA-N
XLogP2.36
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoroethyl N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3,3-trifluoro-N-(2-methyl-1,3-benzoxazol-6-yl)propanamide
CID 86924240
2,2-dimethyl-N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]propanamide
CID 86921843
4-tert-butyl-N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]benzamide
CID 86921847
4-amino-3,3-dimethyl-N-(2-methyl-1,3-benzoxazol-6-yl)butanamide
CID 115157214
N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide
CID 115193310
5-[(2-methyl-1,3-benzoxazol-6-yl)amino]-5-oxopentanoic acid
CID 115163815
N-(2-methyl-1,3-benzoxazol-6-yl)-2-(4-methylphenoxy)acetamide
CID 110729012
2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid
CID 115163948
N-(2-methyl-1,3-benzoxazol-6-yl)-3-phenoxypropanamide
CID 110729007
(2R)-2-amino-N-(2-methyl-1,3-benzoxazol-6-yl)propanamide;dihydrochloride
CID 119842889
1-(1-hydroxy-2-methylpropan-2-yl)-3-(2-methyl-1,3-benzoxazol-6-yl)urea
CID 110894504
[(2-methyl-1,3-benzoxazol-6-yl)amino]methanol
CID 115228727

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]carbamate (CID 71931821) is 2,2,2-trifluoroethyl N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]carbamate is Cc1nc2ccc(NC(=O)CNC(=O)OCC(F)(F)F)cc2o1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]carbamate?
The InChIKey is BRNOEKRHPBYFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O4/c1-7-18-9-3-2-8(4-10(9)23-7)19-11(20)5-17-12(21)22-6-13(14,15)16/h2-4H,5-6H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2,2,2-trifluoroethyl N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]carbamate?
2,2,2-trifluoroethyl N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 331.25 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 71931821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).