2-[[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N-(methylcarbamoyl)acetamide

C12H12F5N3O2 — CID 97346844

IUPAC2-[[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N-(methylcarbamoyl)acetamide
SMILESCNC(=O)NC(=O)CN[C@H](c1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C12H12F5N3O2/c1-18-11(22)20-8(21)5-19-10(12(15,16)17)9-6(13)3-2-4-7(9)14/h2-4,10,19H,5H2,1H3,(H2,18,20,21,22)/t10-/m1/s1
InChIKeyPWFXVLKLTSJPEN-SNVBAGLBSA-N
MW325.24 g/mol
LogP1.61
Rot. Bonds4

About 2-[[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N-(methylcarbamoyl)acetamide

2-[[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N-(methylcarbamoyl)acetamide (PubChem CID 97346844) has the molecular formula C12H12F5N3O2 and a molecular weight of 325.24 g/mol. Its IUPAC name is 2-[[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N-(methylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N-(methylcarbamoyl)acetamide
PubChem CID97346844
Molecular FormulaC12H12F5N3O2
Molecular Weight325.24 g/mol
Exact Mass325.08
IUPAC Name2-[[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N-(methylcarbamoyl)acetamide
SMILESCNC(=O)NC(=O)CN[C@H](c1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C12H12F5N3O2/c1-18-11(22)20-8(21)5-19-10(12(15,16)17)9-6(13)3-2-4-7(9)14/h2-4,10,19H,5H2,1H3,(H2,18,20,21,22)/t10-/m1/s1
InChIKeyPWFXVLKLTSJPEN-SNVBAGLBSA-N
XLogP1.61
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N-(methylcarbamoyl)acetamide?
The IUPAC name of 2-[[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N-(methylcarbamoyl)acetamide (CID 97346844) is 2-[[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N-(methylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N-(methylcarbamoyl)acetamide?
The canonical SMILES for 2-[[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N-(methylcarbamoyl)acetamide is CNC(=O)NC(=O)CN[C@H](c1c(F)cccc1F)C(F)(F)F.
What is the InChIKey of 2-[[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N-(methylcarbamoyl)acetamide?
The InChIKey is PWFXVLKLTSJPEN-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12F5N3O2/c1-18-11(22)20-8(21)5-19-10(12(15,16)17)9-6(13)3-2-4-7(9)14/h2-4,10,19H,5H2,1H3,(H2,18,20,21,22)/t10-/m1/s1.
What are the key properties of 2-[[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N-(methylcarbamoyl)acetamide?
2-[[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N-(methylcarbamoyl)acetamide has a molecular weight of 325.24 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N-(methylcarbamoyl)acetamide is sourced from PubChem (CID 97346844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).