cyclopropyl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanone

C12H14F3NO2 — CID 79098103

IUPACcyclopropyl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanone
SMILESO=C(c1ccn(CCOCC(F)(F)F)c1)C1CC1
InChIInChI=1S/C12H14F3NO2/c13-12(14,15)8-18-6-5-16-4-3-10(7-16)11(17)9-1-2-9/h3-4,7,9H,1-2,5-6,8H2
InChIKeyVXYCSMFRBMVBSM-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.66
Rot. Bonds6

About cyclopropyl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanone

cyclopropyl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanone (PubChem CID 79098103) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is cyclopropyl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanone
PubChem CID79098103
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Namecyclopropyl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanone
SMILESO=C(c1ccn(CCOCC(F)(F)F)c1)C1CC1
InChIInChI=1S/C12H14F3NO2/c13-12(14,15)8-18-6-5-16-4-3-10(7-16)11(17)9-1-2-9/h3-4,7,9H,1-2,5-6,8H2
InChIKeyVXYCSMFRBMVBSM-UHFFFAOYSA-N
XLogP2.66
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
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 cyclopropyl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanone?
The IUPAC name of cyclopropyl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanone (CID 79098103) is cyclopropyl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanone.
What is the SMILES notation for cyclopropyl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanone?
The canonical SMILES for cyclopropyl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanone is O=C(c1ccn(CCOCC(F)(F)F)c1)C1CC1.
What is the InChIKey of cyclopropyl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanone?
The InChIKey is VXYCSMFRBMVBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c13-12(14,15)8-18-6-5-16-4-3-10(7-16)11(17)9-1-2-9/h3-4,7,9H,1-2,5-6,8H2.
What are the key properties of cyclopropyl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanone?
cyclopropyl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanone has a molecular weight of 261.24 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanone is sourced from PubChem (CID 79098103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).