2-chloro-4-fluoro-N-methyl-6-piperazin-1-ylbenzamide

C12H15ClFN3O — CID 175493854

IUPAC2-chloro-4-fluoro-N-methyl-6-piperazin-1-ylbenzamide
SMILESCNC(=O)c1c(Cl)cc(F)cc1N1CCNCC1
InChIInChI=1S/C12H15ClFN3O/c1-15-12(18)11-9(13)6-8(14)7-10(11)17-4-2-16-3-5-17/h6-7,16H,2-5H2,1H3,(H,15,18)
InChIKeyVNJIITMYTFDWCF-UHFFFAOYSA-N
MW271.72 g/mol
LogP1.25
Rot. Bonds2

About 2-chloro-4-fluoro-N-methyl-6-piperazin-1-ylbenzamide

2-chloro-4-fluoro-N-methyl-6-piperazin-1-ylbenzamide (PubChem CID 175493854) has the molecular formula C12H15ClFN3O and a molecular weight of 271.72 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-methyl-6-piperazin-1-ylbenzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-methyl-6-piperazin-1-ylbenzamide
PubChem CID175493854
Molecular FormulaC12H15ClFN3O
Molecular Weight271.72 g/mol
Exact Mass271.09
IUPAC Name2-chloro-4-fluoro-N-methyl-6-piperazin-1-ylbenzamide
SMILESCNC(=O)c1c(Cl)cc(F)cc1N1CCNCC1
InChIInChI=1S/C12H15ClFN3O/c1-15-12(18)11-9(13)6-8(14)7-10(11)17-4-2-16-3-5-17/h6-7,16H,2-5H2,1H3,(H,15,18)
InChIKeyVNJIITMYTFDWCF-UHFFFAOYSA-N
XLogP1.25
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-methyl-6-piperazin-1-ylbenzamide?
The IUPAC name of 2-chloro-4-fluoro-N-methyl-6-piperazin-1-ylbenzamide (CID 175493854) is 2-chloro-4-fluoro-N-methyl-6-piperazin-1-ylbenzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-methyl-6-piperazin-1-ylbenzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-methyl-6-piperazin-1-ylbenzamide is CNC(=O)c1c(Cl)cc(F)cc1N1CCNCC1.
What is the InChIKey of 2-chloro-4-fluoro-N-methyl-6-piperazin-1-ylbenzamide?
The InChIKey is VNJIITMYTFDWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O/c1-15-12(18)11-9(13)6-8(14)7-10(11)17-4-2-16-3-5-17/h6-7,16H,2-5H2,1H3,(H,15,18).
What are the key properties of 2-chloro-4-fluoro-N-methyl-6-piperazin-1-ylbenzamide?
2-chloro-4-fluoro-N-methyl-6-piperazin-1-ylbenzamide has a molecular weight of 271.72 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-methyl-6-piperazin-1-ylbenzamide is sourced from PubChem (CID 175493854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).