2-(2,2-difluoroethylcarbamoylamino)cycloheptane-1-carboxylic acid

C11H18F2N2O3 — CID 113303897

IUPAC2-(2,2-difluoroethylcarbamoylamino)cycloheptane-1-carboxylic acid
SMILESO=C(NCC(F)F)NC1CCCCCC1C(=O)O
InChIInChI=1S/C11H18F2N2O3/c12-9(13)6-14-11(18)15-8-5-3-1-2-4-7(8)10(16)17/h7-9H,1-6H2,(H,16,17)(H2,14,15,18)
InChIKeyBSGDDZPFHQAUMB-UHFFFAOYSA-N
MW264.27 g/mol
LogP1.58
Rot. Bonds4

About 2-(2,2-difluoroethylcarbamoylamino)cycloheptane-1-carboxylic acid

2-(2,2-difluoroethylcarbamoylamino)cycloheptane-1-carboxylic acid (PubChem CID 113303897) has the molecular formula C11H18F2N2O3 and a molecular weight of 264.27 g/mol. Its IUPAC name is 2-(2,2-difluoroethylcarbamoylamino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-difluoroethylcarbamoylamino)cycloheptane-1-carboxylic acid
PubChem CID113303897
Molecular FormulaC11H18F2N2O3
Molecular Weight264.27 g/mol
Exact Mass264.13
IUPAC Name2-(2,2-difluoroethylcarbamoylamino)cycloheptane-1-carboxylic acid
SMILESO=C(NCC(F)F)NC1CCCCCC1C(=O)O
InChIInChI=1S/C11H18F2N2O3/c12-9(13)6-14-11(18)15-8-5-3-1-2-4-7(8)10(16)17/h7-9H,1-6H2,(H,16,17)(H2,14,15,18)
InChIKeyBSGDDZPFHQAUMB-UHFFFAOYSA-N
XLogP1.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethylcarbamoylamino)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(2,2-difluoroethylcarbamoylamino)cycloheptane-1-carboxylic acid (CID 113303897) is 2-(2,2-difluoroethylcarbamoylamino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(2,2-difluoroethylcarbamoylamino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(2,2-difluoroethylcarbamoylamino)cycloheptane-1-carboxylic acid is O=C(NCC(F)F)NC1CCCCCC1C(=O)O.
What is the InChIKey of 2-(2,2-difluoroethylcarbamoylamino)cycloheptane-1-carboxylic acid?
The InChIKey is BSGDDZPFHQAUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O3/c12-9(13)6-14-11(18)15-8-5-3-1-2-4-7(8)10(16)17/h7-9H,1-6H2,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(2,2-difluoroethylcarbamoylamino)cycloheptane-1-carboxylic acid?
2-(2,2-difluoroethylcarbamoylamino)cycloheptane-1-carboxylic acid has a molecular weight of 264.27 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethylcarbamoylamino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 113303897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).