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

C12H19F3N2O3 — CID 61206060

IUPAC1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cycloheptane-1-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H19F3N2O3/c1-17(8-12(13,14)15)10(20)16-11(9(18)19)6-4-2-3-5-7-11/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyLGPPYQRFMLAPLE-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.37
Rot. Bonds3

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

1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 61206060) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cycloheptane-1-carboxylic acid
PubChem CID61206060
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cycloheptane-1-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H19F3N2O3/c1-17(8-12(13,14)15)10(20)16-11(9(18)19)6-4-2-3-5-7-11/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyLGPPYQRFMLAPLE-UHFFFAOYSA-N
XLogP2.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cycloheptane-1-carboxylic acid (CID 61206060) is 1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cycloheptane-1-carboxylic acid is CN(CC(F)(F)F)C(=O)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is LGPPYQRFMLAPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-17(8-12(13,14)15)10(20)16-11(9(18)19)6-4-2-3-5-7-11/h2-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cycloheptane-1-carboxylic acid?
1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 61206060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).