1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cycloheptane-1-carboxylic acid

C12H18F3NO3 — CID 43529727

IUPAC1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cycloheptane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCCC1)NCC(F)(F)F
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)8-16-9(17)7-11(10(18)19)5-3-1-2-4-6-11/h1-8H2,(H,16,17)(H,18,19)
InChIKeyKUMZTSOEXKSSPG-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.48
Rot. Bonds4

About 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cycloheptane-1-carboxylic acid

1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cycloheptane-1-carboxylic acid (PubChem CID 43529727) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cycloheptane-1-carboxylic acid
PubChem CID43529727
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cycloheptane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCCC1)NCC(F)(F)F
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)8-16-9(17)7-11(10(18)19)5-3-1-2-4-6-11/h1-8H2,(H,16,17)(H,18,19)
InChIKeyKUMZTSOEXKSSPG-UHFFFAOYSA-N
XLogP2.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cycloheptane-1-carboxylic acid (CID 43529727) is 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cycloheptane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCCCC1)NCC(F)(F)F.
What is the InChIKey of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cycloheptane-1-carboxylic acid?
The InChIKey is KUMZTSOEXKSSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c13-12(14,15)8-16-9(17)7-11(10(18)19)5-3-1-2-4-6-11/h1-8H2,(H,16,17)(H,18,19).
What are the key properties of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cycloheptane-1-carboxylic acid?
1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cycloheptane-1-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 43529727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).