2-(3,3,3-trifluoropropanoylamino)cyclopentane-1-carboxylic acid

C9H12F3NO3 — CID 64813039

IUPAC2-(3,3,3-trifluoropropanoylamino)cyclopentane-1-carboxylic acid
SMILESO=C(CC(F)(F)F)NC1CCCC1C(=O)O
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)4-7(14)13-6-3-1-2-5(6)8(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16)
InChIKeyZEJXLYATDCIAQN-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.31
Rot. Bonds3

About 2-(3,3,3-trifluoropropanoylamino)cyclopentane-1-carboxylic acid

2-(3,3,3-trifluoropropanoylamino)cyclopentane-1-carboxylic acid (PubChem CID 64813039) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropanoylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropanoylamino)cyclopentane-1-carboxylic acid
PubChem CID64813039
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name2-(3,3,3-trifluoropropanoylamino)cyclopentane-1-carboxylic acid
SMILESO=C(CC(F)(F)F)NC1CCCC1C(=O)O
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)4-7(14)13-6-3-1-2-5(6)8(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16)
InChIKeyZEJXLYATDCIAQN-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropanoylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-(3,3,3-trifluoropropanoylamino)cyclopentane-1-carboxylic acid (CID 64813039) is 2-(3,3,3-trifluoropropanoylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(3,3,3-trifluoropropanoylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(3,3,3-trifluoropropanoylamino)cyclopentane-1-carboxylic acid is O=C(CC(F)(F)F)NC1CCCC1C(=O)O.
What is the InChIKey of 2-(3,3,3-trifluoropropanoylamino)cyclopentane-1-carboxylic acid?
The InChIKey is ZEJXLYATDCIAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c10-9(11,12)4-7(14)13-6-3-1-2-5(6)8(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16).
What are the key properties of 2-(3,3,3-trifluoropropanoylamino)cyclopentane-1-carboxylic acid?
2-(3,3,3-trifluoropropanoylamino)cyclopentane-1-carboxylic acid has a molecular weight of 239.19 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropanoylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 64813039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).