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

C12H20F3NO2 — CID 63067963

IUPAC2-[ethyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid
SMILESCCN(CC(F)(F)F)C1CCCCCC1C(=O)O
InChIInChI=1S/C12H20F3NO2/c1-2-16(8-12(13,14)15)10-7-5-3-4-6-9(10)11(17)18/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyUZXHXEWMTWRLBI-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.90
Rot. Bonds4

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

2-[ethyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 63067963) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[ethyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[ethyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid
PubChem CID63067963
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name2-[ethyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid
SMILESCCN(CC(F)(F)F)C1CCCCCC1C(=O)O
InChIInChI=1S/C12H20F3NO2/c1-2-16(8-12(13,14)15)10-7-5-3-4-6-9(10)11(17)18/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyUZXHXEWMTWRLBI-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[ethyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid (CID 63067963) is 2-[ethyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[ethyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[ethyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid is CCN(CC(F)(F)F)C1CCCCCC1C(=O)O.
What is the InChIKey of 2-[ethyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is UZXHXEWMTWRLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-2-16(8-12(13,14)15)10-7-5-3-4-6-9(10)11(17)18/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of 2-[ethyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid?
2-[ethyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 267.29 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 63067963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).