1-(3,3,3-trifluoropropanoylamino)cyclopropane-1-carboxylic acid

C7H8F3NO3 — CID 65450992

IUPAC1-(3,3,3-trifluoropropanoylamino)cyclopropane-1-carboxylic acid
SMILESO=C(CC(F)(F)F)NC1(C(=O)O)CC1
InChIInChI=1S/C7H8F3NO3/c8-7(9,10)3-4(12)11-6(1-2-6)5(13)14/h1-3H2,(H,11,12)(H,13,14)
InChIKeyOJTVRNJVUBVXML-UHFFFAOYSA-N
MW211.14 g/mol
LogP0.67
Rot. Bonds3

About 1-(3,3,3-trifluoropropanoylamino)cyclopropane-1-carboxylic acid

1-(3,3,3-trifluoropropanoylamino)cyclopropane-1-carboxylic acid (PubChem CID 65450992) has the molecular formula C7H8F3NO3 and a molecular weight of 211.14 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropanoylamino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropanoylamino)cyclopropane-1-carboxylic acid
PubChem CID65450992
Molecular FormulaC7H8F3NO3
Molecular Weight211.14 g/mol
Exact Mass211.05
IUPAC Name1-(3,3,3-trifluoropropanoylamino)cyclopropane-1-carboxylic acid
SMILESO=C(CC(F)(F)F)NC1(C(=O)O)CC1
InChIInChI=1S/C7H8F3NO3/c8-7(9,10)3-4(12)11-6(1-2-6)5(13)14/h1-3H2,(H,11,12)(H,13,14)
InChIKeyOJTVRNJVUBVXML-UHFFFAOYSA-N
XLogP0.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoropropanoylamino)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3,3,3-trifluoropropanoylamino)cyclopropane-1-carboxylic acid (CID 65450992) is 1-(3,3,3-trifluoropropanoylamino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3,3,3-trifluoropropanoylamino)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3,3,3-trifluoropropanoylamino)cyclopropane-1-carboxylic acid is O=C(CC(F)(F)F)NC1(C(=O)O)CC1.
What is the InChIKey of 1-(3,3,3-trifluoropropanoylamino)cyclopropane-1-carboxylic acid?
The InChIKey is OJTVRNJVUBVXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO3/c8-7(9,10)3-4(12)11-6(1-2-6)5(13)14/h1-3H2,(H,11,12)(H,13,14).
What are the key properties of 1-(3,3,3-trifluoropropanoylamino)cyclopropane-1-carboxylic acid?
1-(3,3,3-trifluoropropanoylamino)cyclopropane-1-carboxylic acid has a molecular weight of 211.14 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropanoylamino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 65450992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).