N-(3,4-difluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide

C13H15F3N2O — CID 165157842

IUPACN-(3,4-difluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide
SMILESCCN(C(=O)C1CC(F)CN1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F3N2O/c1-2-18(9-3-4-10(15)11(16)6-9)13(19)12-5-8(14)7-17-12/h3-4,6,8,12,17H,2,5,7H2,1H3
InChIKeySKKZPEYKYFKLEQ-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.02
Rot. Bonds3

About N-(3,4-difluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide

N-(3,4-difluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165157842) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide
PubChem CID165157842
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC NameN-(3,4-difluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide
SMILESCCN(C(=O)C1CC(F)CN1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F3N2O/c1-2-18(9-3-4-10(15)11(16)6-9)13(19)12-5-8(14)7-17-12/h3-4,6,8,12,17H,2,5,7H2,1H3
InChIKeySKKZPEYKYFKLEQ-UHFFFAOYSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide (CID 165157842) is N-(3,4-difluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide is CCN(C(=O)C1CC(F)CN1)c1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is SKKZPEYKYFKLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-2-18(9-3-4-10(15)11(16)6-9)13(19)12-5-8(14)7-17-12/h3-4,6,8,12,17H,2,5,7H2,1H3.
What are the key properties of N-(3,4-difluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide?
N-(3,4-difluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 272.27 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165157842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).