3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid

C13H21F3O3 — CID 65408887

IUPAC3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid
SMILESCCC1CCC(CCCOCC(F)(F)F)(C(=O)O)C1
InChIInChI=1S/C13H21F3O3/c1-2-10-4-6-12(8-10,11(17)18)5-3-7-19-9-13(14,15)16/h10H,2-9H2,1H3,(H,17,18)
InChIKeyAFMJQFUZNWJQPF-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.63
Rot. Bonds7

About 3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid

3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid (PubChem CID 65408887) has the molecular formula C13H21F3O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid
PubChem CID65408887
Molecular FormulaC13H21F3O3
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Name3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid
SMILESCCC1CCC(CCCOCC(F)(F)F)(C(=O)O)C1
InChIInChI=1S/C13H21F3O3/c1-2-10-4-6-12(8-10,11(17)18)5-3-7-19-9-13(14,15)16/h10H,2-9H2,1H3,(H,17,18)
InChIKeyAFMJQFUZNWJQPF-UHFFFAOYSA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid
CID 62738365
3-ethyl-1-(2-methoxyethyl)cyclopentane-1-carboxylic acid
CID 65409459
3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79428854
4-ethyl-1-[2-(3-methoxypropoxy)ethyl]cyclohexane-1-carboxylic acid
CID 103184874
1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid
CID 65401094
4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid
CID 113327536
1-(3-butoxy-2-hydroxypropyl)-3-ethylcyclopentane-1-carboxylic acid
CID 107264454
3-ethyl-1-[3-(oxolan-2-yl)propyl]cyclopentane-1-carboxylic acid
CID 65409462
3-ethyl-1-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxylic acid
CID 106459363
4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79425349
[3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl]methanamine
CID 65400454
[1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropyl]methanol
CID 66023665

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid (CID 65408887) is 3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid is CCC1CCC(CCCOCC(F)(F)F)(C(=O)O)C1.
What is the InChIKey of 3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid?
The InChIKey is AFMJQFUZNWJQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O3/c1-2-10-4-6-12(8-10,11(17)18)5-3-7-19-9-13(14,15)16/h10H,2-9H2,1H3,(H,17,18).
What are the key properties of 3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid?
3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 65408887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).