2-chloro-2,2-difluoro-N-[3-(1H-pyrazol-4-yl)phenyl]acetamide

C11H8ClF2N3O — CID 86801456

IUPAC2-chloro-2,2-difluoro-N-[3-(1H-pyrazol-4-yl)phenyl]acetamide
SMILESO=C(Nc1cccc(-c2cn[nH]c2)c1)C(F)(F)Cl
InChIInChI=1S/C11H8ClF2N3O/c12-11(13,14)10(18)17-9-3-1-2-7(4-9)8-5-15-16-6-8/h1-6H,(H,15,16)(H,17,18)
InChIKeyWBBMQLWIYZYQOQ-UHFFFAOYSA-N
MW271.65 g/mol
LogP2.85
Rot. Bonds3

About 2-chloro-2,2-difluoro-N-[3-(1H-pyrazol-4-yl)phenyl]acetamide

2-chloro-2,2-difluoro-N-[3-(1H-pyrazol-4-yl)phenyl]acetamide (PubChem CID 86801456) has the molecular formula C11H8ClF2N3O and a molecular weight of 271.65 g/mol. Its IUPAC name is 2-chloro-2,2-difluoro-N-[3-(1H-pyrazol-4-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-2,2-difluoro-N-[3-(1H-pyrazol-4-yl)phenyl]acetamide
PubChem CID86801456
Molecular FormulaC11H8ClF2N3O
Molecular Weight271.65 g/mol
Exact Mass271.03
IUPAC Name2-chloro-2,2-difluoro-N-[3-(1H-pyrazol-4-yl)phenyl]acetamide
SMILESO=C(Nc1cccc(-c2cn[nH]c2)c1)C(F)(F)Cl
InChIInChI=1S/C11H8ClF2N3O/c12-11(13,14)10(18)17-9-3-1-2-7(4-9)8-5-15-16-6-8/h1-6H,(H,15,16)(H,17,18)
InChIKeyWBBMQLWIYZYQOQ-UHFFFAOYSA-N
XLogP2.85
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.65
LogP ≤ 52.85
H-Bond Donors ≤ 52
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-[3-(1H-pyrazol-4-yl)phenyl]acetamide?
The IUPAC name of 2-chloro-2,2-difluoro-N-[3-(1H-pyrazol-4-yl)phenyl]acetamide (CID 86801456) is 2-chloro-2,2-difluoro-N-[3-(1H-pyrazol-4-yl)phenyl]acetamide.
What is the SMILES notation for 2-chloro-2,2-difluoro-N-[3-(1H-pyrazol-4-yl)phenyl]acetamide?
The canonical SMILES for 2-chloro-2,2-difluoro-N-[3-(1H-pyrazol-4-yl)phenyl]acetamide is O=C(Nc1cccc(-c2cn[nH]c2)c1)C(F)(F)Cl.
What is the InChIKey of 2-chloro-2,2-difluoro-N-[3-(1H-pyrazol-4-yl)phenyl]acetamide?
The InChIKey is WBBMQLWIYZYQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2N3O/c12-11(13,14)10(18)17-9-3-1-2-7(4-9)8-5-15-16-6-8/h1-6H,(H,15,16)(H,17,18).
What are the key properties of 2-chloro-2,2-difluoro-N-[3-(1H-pyrazol-4-yl)phenyl]acetamide?
2-chloro-2,2-difluoro-N-[3-(1H-pyrazol-4-yl)phenyl]acetamide has a molecular weight of 271.65 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,2-difluoro-N-[3-(1H-pyrazol-4-yl)phenyl]acetamide is sourced from PubChem (CID 86801456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).