2-[methyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid

C11H18F3NO2 — CID 55145942

IUPAC2-[methyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid
SMILESCN(CC(F)(F)F)C1CCCCCC1C(=O)O
InChIInChI=1S/C11H18F3NO2/c1-15(7-11(12,13)14)9-6-4-2-3-5-8(9)10(16)17/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyWGPYRIWUHTVVQI-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.51
Rot. Bonds3

About 2-[methyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid

2-[methyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 55145942) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[methyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid
PubChem CID55145942
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name2-[methyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid
SMILESCN(CC(F)(F)F)C1CCCCCC1C(=O)O
InChIInChI=1S/C11H18F3NO2/c1-15(7-11(12,13)14)9-6-4-2-3-5-8(9)10(16)17/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyWGPYRIWUHTVVQI-UHFFFAOYSA-N
XLogP2.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[methyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid (CID 55145942) is 2-[methyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[methyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[methyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid is CN(CC(F)(F)F)C1CCCCCC1C(=O)O.
What is the InChIKey of 2-[methyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is WGPYRIWUHTVVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-15(7-11(12,13)14)9-6-4-2-3-5-8(9)10(16)17/h8-9H,2-7H2,1H3,(H,16,17).
What are the key properties of 2-[methyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid?
2-[methyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 55145942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).