propyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate

C10H12F3NO2 — CID 114609419

IUPACpropyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
SMILESCCCOC(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C10H12F3NO2/c1-2-6-16-9(15)8-4-3-5-14(8)7-10(11,12)13/h3-5H,2,6-7H2,1H3
InChIKeyCJYNDEQJUYTCQB-UHFFFAOYSA-N
MW235.20 g/mol
LogP2.62
Rot. Bonds4

About propyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate

propyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate (PubChem CID 114609419) has the molecular formula C10H12F3NO2 and a molecular weight of 235.20 g/mol. Its IUPAC name is propyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namepropyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
PubChem CID114609419
Molecular FormulaC10H12F3NO2
Molecular Weight235.20 g/mol
Exact Mass235.08
IUPAC Namepropyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
SMILESCCCOC(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C10H12F3NO2/c1-2-6-16-9(15)8-4-3-5-14(8)7-10(11,12)13/h3-5H,2,6-7H2,1H3
InChIKeyCJYNDEQJUYTCQB-UHFFFAOYSA-N
XLogP2.62
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
CID 114609431
propyl 1-carbamoylpyrrole-2-carboxylate
CID 174427053
ethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate
CID 105421997
ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate
CID 105422096
2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid
CID 114608686
N-ethyl-N-(2-hydroxyethyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114609486
N-[(2R)-1-hydroxybutan-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 104940018
N-(3-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114609800
6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate
CID 171341955
N-(3-hydroxy-4-methoxybutyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 106243525
ethyl 1-[2-(2-hydroxyethoxy)ethyl]pyrrole-2-carboxylate
CID 105422074
[3-(1-aminoethyl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610644

Frequently Asked Questions

What is the IUPAC name of propyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate?
The IUPAC name of propyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate (CID 114609419) is propyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate.
What is the SMILES notation for propyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate?
The canonical SMILES for propyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate is CCCOC(=O)c1cccn1CC(F)(F)F.
What is the InChIKey of propyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate?
The InChIKey is CJYNDEQJUYTCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2/c1-2-6-16-9(15)8-4-3-5-14(8)7-10(11,12)13/h3-5H,2,6-7H2,1H3.
What are the key properties of propyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate?
propyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate has a molecular weight of 235.20 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 114609419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).