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

C9H12F3NO3 — CID 120976777

IUPAC2-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)C1CCC1C(=O)O
InChIInChI=1S/C9H12F3NO3/c1-13(4-9(10,11)12)7(14)5-2-3-6(5)8(15)16/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyBBXITBTUHMSVOM-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.12
Rot. Bonds3

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

2-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120976777) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120976777
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name2-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)C1CCC1C(=O)O
InChIInChI=1S/C9H12F3NO3/c1-13(4-9(10,11)12)7(14)5-2-3-6(5)8(15)16/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyBBXITBTUHMSVOM-UHFFFAOYSA-N
XLogP1.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 120976777) is 2-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid is CN(CC(F)(F)F)C(=O)C1CCC1C(=O)O.
What is the InChIKey of 2-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is BBXITBTUHMSVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-13(4-9(10,11)12)7(14)5-2-3-6(5)8(15)16/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of 2-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid?
2-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 239.19 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120976777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).