2-chloro-N-(2-cyanopropyl)-N-ethyl-2-fluoroacetamide

C8H12ClFN2O — CID 166334702

IUPAC2-chloro-N-(2-cyanopropyl)-N-ethyl-2-fluoroacetamide
SMILESCCN(CC(C)C#N)C(=O)C(F)Cl
InChIInChI=1S/C8H12ClFN2O/c1-3-12(5-6(2)4-11)8(13)7(9)10/h6-7H,3,5H2,1-2H3
InChIKeyPHHNOMXMLPFDNW-UHFFFAOYSA-N
MW206.65 g/mol
LogP1.53
Rot. Bonds4

About 2-chloro-N-(2-cyanopropyl)-N-ethyl-2-fluoroacetamide

2-chloro-N-(2-cyanopropyl)-N-ethyl-2-fluoroacetamide (PubChem CID 166334702) has the molecular formula C8H12ClFN2O and a molecular weight of 206.65 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanopropyl)-N-ethyl-2-fluoroacetamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanopropyl)-N-ethyl-2-fluoroacetamide
PubChem CID166334702
Molecular FormulaC8H12ClFN2O
Molecular Weight206.65 g/mol
Exact Mass206.06
IUPAC Name2-chloro-N-(2-cyanopropyl)-N-ethyl-2-fluoroacetamide
SMILESCCN(CC(C)C#N)C(=O)C(F)Cl
InChIInChI=1S/C8H12ClFN2O/c1-3-12(5-6(2)4-11)8(13)7(9)10/h6-7H,3,5H2,1-2H3
InChIKeyPHHNOMXMLPFDNW-UHFFFAOYSA-N
XLogP1.53
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.65
LogP ≤ 51.53
H-Bond Donors ≤ 50
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 2-chloro-N-(2-cyanopropyl)-N-ethyl-2-fluoroacetamide?
The IUPAC name of 2-chloro-N-(2-cyanopropyl)-N-ethyl-2-fluoroacetamide (CID 166334702) is 2-chloro-N-(2-cyanopropyl)-N-ethyl-2-fluoroacetamide.
What is the SMILES notation for 2-chloro-N-(2-cyanopropyl)-N-ethyl-2-fluoroacetamide?
The canonical SMILES for 2-chloro-N-(2-cyanopropyl)-N-ethyl-2-fluoroacetamide is CCN(CC(C)C#N)C(=O)C(F)Cl.
What is the InChIKey of 2-chloro-N-(2-cyanopropyl)-N-ethyl-2-fluoroacetamide?
The InChIKey is PHHNOMXMLPFDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClFN2O/c1-3-12(5-6(2)4-11)8(13)7(9)10/h6-7H,3,5H2,1-2H3.
What are the key properties of 2-chloro-N-(2-cyanopropyl)-N-ethyl-2-fluoroacetamide?
2-chloro-N-(2-cyanopropyl)-N-ethyl-2-fluoroacetamide has a molecular weight of 206.65 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanopropyl)-N-ethyl-2-fluoroacetamide is sourced from PubChem (CID 166334702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).