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

C9H13F3O3 — CID 66025292

IUPAC1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3O3/c10-9(11,12)6-15-5-1-2-8(3-4-8)7(13)14/h1-6H2,(H,13,14)
InChIKeyLXHJCIPHJVFPOF-UHFFFAOYSA-N
MW226.19 g/mol
LogP2.21
Rot. Bonds6

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

1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropane-1-carboxylic acid (PubChem CID 66025292) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropane-1-carboxylic acid
PubChem CID66025292
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3O3/c10-9(11,12)6-15-5-1-2-8(3-4-8)7(13)14/h1-6H2,(H,13,14)
InChIKeyLXHJCIPHJVFPOF-UHFFFAOYSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropane-1-carboxylic acid (CID 66025292) is 1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropane-1-carboxylic acid?
The InChIKey is LXHJCIPHJVFPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c10-9(11,12)6-15-5-1-2-8(3-4-8)7(13)14/h1-6H2,(H,13,14).
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropane-1-carboxylic acid?
1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropane-1-carboxylic acid has a molecular weight of 226.19 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66025292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).