2-chloro-2,2-difluoro-N-(2-pyrrol-1-ylethyl)acetamide

C8H9ClF2N2O — CID 3504607

IUPAC2-chloro-2,2-difluoro-N-(2-pyrrol-1-ylethyl)acetamide
SMILESO=C(NCCn1cccc1)C(F)(F)Cl
InChIInChI=1S/C8H9ClF2N2O/c9-8(10,11)7(14)12-3-6-13-4-1-2-5-13/h1-2,4-5H,3,6H2,(H,12,14)
InChIKeySGHARDOHFRWYPK-UHFFFAOYSA-N
MW222.62 g/mol
LogP1.44
Rot. Bonds4

About 2-chloro-2,2-difluoro-N-(2-pyrrol-1-ylethyl)acetamide

2-chloro-2,2-difluoro-N-(2-pyrrol-1-ylethyl)acetamide (PubChem CID 3504607) has the molecular formula C8H9ClF2N2O and a molecular weight of 222.62 g/mol. Its IUPAC name is 2-chloro-2,2-difluoro-N-(2-pyrrol-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-chloro-2,2-difluoro-N-(2-pyrrol-1-ylethyl)acetamide
PubChem CID3504607
Molecular FormulaC8H9ClF2N2O
Molecular Weight222.62 g/mol
Exact Mass222.04
IUPAC Name2-chloro-2,2-difluoro-N-(2-pyrrol-1-ylethyl)acetamide
SMILESO=C(NCCn1cccc1)C(F)(F)Cl
InChIInChI=1S/C8H9ClF2N2O/c9-8(10,11)7(14)12-3-6-13-4-1-2-5-13/h1-2,4-5H,3,6H2,(H,12,14)
InChIKeySGHARDOHFRWYPK-UHFFFAOYSA-N
XLogP1.44
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.62
LogP ≤ 51.44
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 2-chloro-2,2-difluoro-N-(2-pyrrol-1-ylethyl)acetamide?
The IUPAC name of 2-chloro-2,2-difluoro-N-(2-pyrrol-1-ylethyl)acetamide (CID 3504607) is 2-chloro-2,2-difluoro-N-(2-pyrrol-1-ylethyl)acetamide.
What is the SMILES notation for 2-chloro-2,2-difluoro-N-(2-pyrrol-1-ylethyl)acetamide?
The canonical SMILES for 2-chloro-2,2-difluoro-N-(2-pyrrol-1-ylethyl)acetamide is O=C(NCCn1cccc1)C(F)(F)Cl.
What is the InChIKey of 2-chloro-2,2-difluoro-N-(2-pyrrol-1-ylethyl)acetamide?
The InChIKey is SGHARDOHFRWYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2O/c9-8(10,11)7(14)12-3-6-13-4-1-2-5-13/h1-2,4-5H,3,6H2,(H,12,14).
What are the key properties of 2-chloro-2,2-difluoro-N-(2-pyrrol-1-ylethyl)acetamide?
2-chloro-2,2-difluoro-N-(2-pyrrol-1-ylethyl)acetamide has a molecular weight of 222.62 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,2-difluoro-N-(2-pyrrol-1-ylethyl)acetamide is sourced from PubChem (CID 3504607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).