2,2,2-trifluoroethyl 3-chloro-1-dodecoxypyrrole-2-carboxylate

C19H29ClF3NO3 — CID 172765425

IUPAC2,2,2-trifluoroethyl 3-chloro-1-dodecoxypyrrole-2-carboxylate
SMILESCCCCCCCCCCCCOn1ccc(Cl)c1C(=O)OCC(F)(F)F
InChIInChI=1S/C19H29ClF3NO3/c1-2-3-4-5-6-7-8-9-10-11-14-27-24-13-12-16(20)17(24)18(25)26-15-19(21,22)23/h12-13H,2-11,14-15H2,1H3
InChIKeyMGALYNFSTIQVKS-UHFFFAOYSA-N
MW411.89 g/mol
LogP6.21
Rot. Bonds14

About 2,2,2-trifluoroethyl 3-chloro-1-dodecoxypyrrole-2-carboxylate

2,2,2-trifluoroethyl 3-chloro-1-dodecoxypyrrole-2-carboxylate (PubChem CID 172765425) has the molecular formula C19H29ClF3NO3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-chloro-1-dodecoxypyrrole-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-chloro-1-dodecoxypyrrole-2-carboxylate
PubChem CID172765425
Molecular FormulaC19H29ClF3NO3
Molecular Weight411.89 g/mol
Exact Mass411.18
IUPAC Name2,2,2-trifluoroethyl 3-chloro-1-dodecoxypyrrole-2-carboxylate
SMILESCCCCCCCCCCCCOn1ccc(Cl)c1C(=O)OCC(F)(F)F
InChIInChI=1S/C19H29ClF3NO3/c1-2-3-4-5-6-7-8-9-10-11-14-27-24-13-12-16(20)17(24)18(25)26-15-19(21,22)23/h12-13H,2-11,14-15H2,1H3
InChIKeyMGALYNFSTIQVKS-UHFFFAOYSA-N
XLogP6.21
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 56.21
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-chloro-1-dodecoxypyrrole-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 3-chloro-1-dodecoxypyrrole-2-carboxylate (CID 172765425) is 2,2,2-trifluoroethyl 3-chloro-1-dodecoxypyrrole-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-chloro-1-dodecoxypyrrole-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-chloro-1-dodecoxypyrrole-2-carboxylate is CCCCCCCCCCCCOn1ccc(Cl)c1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-chloro-1-dodecoxypyrrole-2-carboxylate?
The InChIKey is MGALYNFSTIQVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClF3NO3/c1-2-3-4-5-6-7-8-9-10-11-14-27-24-13-12-16(20)17(24)18(25)26-15-19(21,22)23/h12-13H,2-11,14-15H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 3-chloro-1-dodecoxypyrrole-2-carboxylate?
2,2,2-trifluoroethyl 3-chloro-1-dodecoxypyrrole-2-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 6.21, 14 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-chloro-1-dodecoxypyrrole-2-carboxylate is sourced from PubChem (CID 172765425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).