2-[2,2-difluoroethyl(propyl)carbamoyl]cyclobutane-1-carboxylic acid

C11H17F2NO3 — CID 120975758

IUPAC2-[2,2-difluoroethyl(propyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCN(CC(F)F)C(=O)C1CCC1C(=O)O
InChIInChI=1S/C11H17F2NO3/c1-2-5-14(6-9(12)13)10(15)7-3-4-8(7)11(16)17/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyKFIRHNFYQOAFBR-UHFFFAOYSA-N
MW249.26 g/mol
LogP1.60
Rot. Bonds6

About 2-[2,2-difluoroethyl(propyl)carbamoyl]cyclobutane-1-carboxylic acid

2-[2,2-difluoroethyl(propyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120975758) has the molecular formula C11H17F2NO3 and a molecular weight of 249.26 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl(propyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2,2-difluoroethyl(propyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120975758
Molecular FormulaC11H17F2NO3
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Name2-[2,2-difluoroethyl(propyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCN(CC(F)F)C(=O)C1CCC1C(=O)O
InChIInChI=1S/C11H17F2NO3/c1-2-5-14(6-9(12)13)10(15)7-3-4-8(7)11(16)17/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyKFIRHNFYQOAFBR-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl(propyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[2,2-difluoroethyl(propyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 120975758) is 2-[2,2-difluoroethyl(propyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[2,2-difluoroethyl(propyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[2,2-difluoroethyl(propyl)carbamoyl]cyclobutane-1-carboxylic acid is CCCN(CC(F)F)C(=O)C1CCC1C(=O)O.
What is the InChIKey of 2-[2,2-difluoroethyl(propyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is KFIRHNFYQOAFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO3/c1-2-5-14(6-9(12)13)10(15)7-3-4-8(7)11(16)17/h7-9H,2-6H2,1H3,(H,16,17).
What are the key properties of 2-[2,2-difluoroethyl(propyl)carbamoyl]cyclobutane-1-carboxylic acid?
2-[2,2-difluoroethyl(propyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 249.26 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl(propyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120975758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).