1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid

C12H19F3N2O3 — CID 79261183

IUPAC1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid
SMILESO=C(CNCC(F)(F)F)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)8-16-7-9(18)17-11(10(19)20)5-3-1-2-4-6-11/h16H,1-8H2,(H,17,18)(H,19,20)
InChIKeyDFKSZLCQYUXPIF-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.43
Rot. Bonds5

About 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid

1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 79261183) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid
PubChem CID79261183
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid
SMILESO=C(CNCC(F)(F)F)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)8-16-7-9(18)17-11(10(19)20)5-3-1-2-4-6-11/h16H,1-8H2,(H,17,18)(H,19,20)
InChIKeyDFKSZLCQYUXPIF-UHFFFAOYSA-N
XLogP1.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid (CID 79261183) is 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid is O=C(CNCC(F)(F)F)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is DFKSZLCQYUXPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c13-12(14,15)8-16-7-9(18)17-11(10(19)20)5-3-1-2-4-6-11/h16H,1-8H2,(H,17,18)(H,19,20).
What are the key properties of 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid?
1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 79261183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).