2,2,2-trifluoroethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate

C18H27F4NO3 — CID 172699013

IUPAC2,2,2-trifluoroethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate
SMILESCCCCCCCCCCCOn1ccc(F)c1C(=O)OCC(F)(F)F
InChIInChI=1S/C18H27F4NO3/c1-2-3-4-5-6-7-8-9-10-13-26-23-12-11-15(19)16(23)17(24)25-14-18(20,21)22/h11-12H,2-10,13-14H2,1H3
InChIKeyCSCINVLOBAYNJY-UHFFFAOYSA-N
MW381.41 g/mol
LogP5.31
Rot. Bonds13

About 2,2,2-trifluoroethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate

2,2,2-trifluoroethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate (PubChem CID 172699013) has the molecular formula C18H27F4NO3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate
PubChem CID172699013
Molecular FormulaC18H27F4NO3
Molecular Weight381.41 g/mol
Exact Mass381.19
IUPAC Name2,2,2-trifluoroethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate
SMILESCCCCCCCCCCCOn1ccc(F)c1C(=O)OCC(F)(F)F
InChIInChI=1S/C18H27F4NO3/c1-2-3-4-5-6-7-8-9-10-13-26-23-12-11-15(19)16(23)17(24)25-14-18(20,21)22/h11-12H,2-10,13-14H2,1H3
InChIKeyCSCINVLOBAYNJY-UHFFFAOYSA-N
XLogP5.31
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.41
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,2,2-trifluoroethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate (CID 172699013) is 2,2,2-trifluoroethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate is CCCCCCCCCCCOn1ccc(F)c1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate?
The InChIKey is CSCINVLOBAYNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F4NO3/c1-2-3-4-5-6-7-8-9-10-13-26-23-12-11-15(19)16(23)17(24)25-14-18(20,21)22/h11-12H,2-10,13-14H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate?
2,2,2-trifluoroethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 5.31, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate is sourced from PubChem (CID 172699013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).