2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide

C13H12F7N3O2 — CID 166185352

IUPAC2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CNC(=O)NCc1ccc(F)cc1C(F)(F)F)NCC(F)(F)F
InChIInChI=1S/C13H12F7N3O2/c14-8-2-1-7(9(3-8)13(18,19)20)4-21-11(25)22-5-10(24)23-6-12(15,16)17/h1-3H,4-6H2,(H,23,24)(H2,21,22,25)
InChIKeyZUEFLIJRCGUEDE-UHFFFAOYSA-N
MW375.24 g/mol
LogP2.32
Rot. Bonds5

About 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide

2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 166185352) has the molecular formula C13H12F7N3O2 and a molecular weight of 375.24 g/mol. Its IUPAC name is 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID166185352
Molecular FormulaC13H12F7N3O2
Molecular Weight375.24 g/mol
Exact Mass375.08
IUPAC Name2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CNC(=O)NCc1ccc(F)cc1C(F)(F)F)NCC(F)(F)F
InChIInChI=1S/C13H12F7N3O2/c14-8-2-1-7(9(3-8)13(18,19)20)4-21-11(25)22-5-10(24)23-6-12(15,16)17/h1-3H,4-6H2,(H,23,24)(H2,21,22,25)
InChIKeyZUEFLIJRCGUEDE-UHFFFAOYSA-N
XLogP2.32
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-adamantyl)-N-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]acetamide
CID 55705796
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-pentan-3-ylurea
CID 78880942
N-tert-butyl-2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383052
N-(2,2,2-trifluoroethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]acetamide
CID 60957323
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)acetamide
CID 60556274
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,4-dimethylpent-2-enamide
CID 72689731
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119706350
3-(4-chlorophenyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 46485685
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylphenyl)propanamide
CID 46485625
2-(2,6-dimethylphenoxy)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 55705908
2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111889954
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-phenylpyrazol-3-yl)urea
CID 55696108

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide (CID 166185352) is 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CNC(=O)NCc1ccc(F)cc1C(F)(F)F)NCC(F)(F)F.
What is the InChIKey of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ZUEFLIJRCGUEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F7N3O2/c14-8-2-1-7(9(3-8)13(18,19)20)4-21-11(25)22-5-10(24)23-6-12(15,16)17/h1-3H,4-6H2,(H,23,24)(H2,21,22,25).
What are the key properties of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 375.24 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 166185352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).