1-(propylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid

C13H22F3NO3 — CID 79581545

IUPAC1-(propylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCCC1CCOCC(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-2-7-17-12(11(18)19)6-3-4-10(12)5-8-20-9-13(14,15)16/h10,17H,2-9H2,1H3,(H,18,19)
InChIKeyJOVYTRLWIJZSTL-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.58
Rot. Bonds8

About 1-(propylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid

1-(propylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid (PubChem CID 79581545) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-(propylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(propylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid
PubChem CID79581545
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name1-(propylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCCC1CCOCC(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-2-7-17-12(11(18)19)6-3-4-10(12)5-8-20-9-13(14,15)16/h10,17H,2-9H2,1H3,(H,18,19)
InChIKeyJOVYTRLWIJZSTL-UHFFFAOYSA-N
XLogP2.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(propylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(propylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid (CID 79581545) is 1-(propylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(propylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(propylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid is CCCNC1(C(=O)O)CCCC1CCOCC(F)(F)F.
What is the InChIKey of 1-(propylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid?
The InChIKey is JOVYTRLWIJZSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-2-7-17-12(11(18)19)6-3-4-10(12)5-8-20-9-13(14,15)16/h10,17H,2-9H2,1H3,(H,18,19).
What are the key properties of 1-(propylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid?
1-(propylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid has a molecular weight of 297.32 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79581545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).