3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide

C12H13F3N2O2 — CID 111442897

IUPAC3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1F)N1CCC(CO)C1
InChIInChI=1S/C12H13F3N2O2/c13-8-1-2-9(11(15)10(8)14)16-12(19)17-4-3-7(5-17)6-18/h1-2,7,18H,3-6H2,(H,16,19)
InChIKeyRCLBSSDYFIQVRS-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.95
Rot. Bonds2

About 3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide

3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide (PubChem CID 111442897) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide
PubChem CID111442897
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1F)N1CCC(CO)C1
InChIInChI=1S/C12H13F3N2O2/c13-8-1-2-9(11(15)10(8)14)16-12(19)17-4-3-7(5-17)6-18/h1-2,7,18H,3-6H2,(H,16,19)
InChIKeyRCLBSSDYFIQVRS-UHFFFAOYSA-N
XLogP1.95
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443332
(3R)-N-[2-(4-chlorophenyl)-4-fluorophenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 129393354
3,5-dimethyl-N-(2,3,4-trifluorophenyl)piperidine-1-carboxamide
CID 108892509
4-[3-hydroxypropyl(methyl)amino]-N-(2,3,4-trifluorophenyl)piperidine-1-carboxamide
CID 111446778
N-(2,3,4-trifluorophenyl)azepane-1-carboxamide
CID 47193814
N-(2-fluorophenyl)-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 113241349
N-(2-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 111798569
4-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-N-(2,3,4-trifluorophenyl)piperidine-1-carboxamide
CID 5198504
N-(2,5-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 115667783
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443142
2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-methoxybenzoic acid
CID 115965839
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 55065222

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide?
The IUPAC name of 3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide (CID 111442897) is 3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide is O=C(Nc1ccc(F)c(F)c1F)N1CCC(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide?
The InChIKey is RCLBSSDYFIQVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c13-8-1-2-9(11(15)10(8)14)16-12(19)17-4-3-7(5-17)6-18/h1-2,7,18H,3-6H2,(H,16,19).
What are the key properties of 3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide?
3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide has a molecular weight of 274.24 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111442897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).