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

C13H20F3NO3 — CID 60893279

IUPAC1-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H20F3NO3/c1-17(9-13(14,15)16)10(18)8-12(11(19)20)6-4-2-3-5-7-12/h2-9H2,1H3,(H,19,20)
InChIKeyWTGMFFVDONXJKE-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.82
Rot. Bonds4

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

1-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid (PubChem CID 60893279) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
PubChem CID60893279
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name1-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H20F3NO3/c1-17(9-13(14,15)16)10(18)8-12(11(19)20)6-4-2-3-5-7-12/h2-9H2,1H3,(H,19,20)
InChIKeyWTGMFFVDONXJKE-UHFFFAOYSA-N
XLogP2.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid (CID 60893279) is 1-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid is CN(CC(F)(F)F)C(=O)CC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The InChIKey is WTGMFFVDONXJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-17(9-13(14,15)16)10(18)8-12(11(19)20)6-4-2-3-5-7-12/h2-9H2,1H3,(H,19,20).
What are the key properties of 1-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
1-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 60893279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).