1-(2-chloroethyl)-4-fluoropyrrolidine-2-carboxamide

C7H12ClFN2O — CID 90955627

IUPAC1-(2-chloroethyl)-4-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)C1CC(F)CN1CCCl
InChIInChI=1S/C7H12ClFN2O/c8-1-2-11-4-5(9)3-6(11)7(10)12/h5-6H,1-4H2,(H2,10,12)
InChIKeyHCTQWTSIXAKNNC-UHFFFAOYSA-N
MW194.64 g/mol
LogP0.12
Rot. Bonds3

About 1-(2-chloroethyl)-4-fluoropyrrolidine-2-carboxamide

1-(2-chloroethyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 90955627) has the molecular formula C7H12ClFN2O and a molecular weight of 194.64 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID90955627
Molecular FormulaC7H12ClFN2O
Molecular Weight194.64 g/mol
Exact Mass194.06
IUPAC Name1-(2-chloroethyl)-4-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)C1CC(F)CN1CCCl
InChIInChI=1S/C7H12ClFN2O/c8-1-2-11-4-5(9)3-6(11)7(10)12/h5-6H,1-4H2,(H2,10,12)
InChIKeyHCTQWTSIXAKNNC-UHFFFAOYSA-N
XLogP0.12
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.64
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-chloroethyl)-4-fluoropyrrolidine-2-carboxamide (CID 90955627) is 1-(2-chloroethyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-chloroethyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-chloroethyl)-4-fluoropyrrolidine-2-carboxamide is NC(=O)C1CC(F)CN1CCCl.
What is the InChIKey of 1-(2-chloroethyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is HCTQWTSIXAKNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClFN2O/c8-1-2-11-4-5(9)3-6(11)7(10)12/h5-6H,1-4H2,(H2,10,12).
What are the key properties of 1-(2-chloroethyl)-4-fluoropyrrolidine-2-carboxamide?
1-(2-chloroethyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 194.64 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 90955627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).