(2-chloro-4-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone

C13H16ClFN2O — CID 120573234

IUPAC(2-chloro-4-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
SMILESCC1NCCN(C(=O)c2ccc(F)cc2Cl)C1C
InChIInChI=1S/C13H16ClFN2O/c1-8-9(2)17(6-5-16-8)13(18)11-4-3-10(15)7-12(11)14/h3-4,7-9,16H,5-6H2,1-2H3
InChIKeyJVUQTPKJLSDOBJ-UHFFFAOYSA-N
MW270.73 g/mol
LogP2.30
Rot. Bonds1

About (2-chloro-4-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone

(2-chloro-4-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone (PubChem CID 120573234) has the molecular formula C13H16ClFN2O and a molecular weight of 270.73 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
PubChem CID120573234
Molecular FormulaC13H16ClFN2O
Molecular Weight270.73 g/mol
Exact Mass270.09
IUPAC Name(2-chloro-4-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
SMILESCC1NCCN(C(=O)c2ccc(F)cc2Cl)C1C
InChIInChI=1S/C13H16ClFN2O/c1-8-9(2)17(6-5-16-8)13(18)11-4-3-10(15)7-12(11)14/h3-4,7-9,16H,5-6H2,1-2H3
InChIKeyJVUQTPKJLSDOBJ-UHFFFAOYSA-N
XLogP2.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.73
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120570274
(2,3-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone
CID 120569604
(2-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428671
(2,5-dimethylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572277
(2,4-difluoro-5-methylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571461
(2,3-dimethylpiperazin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 120573034
(4-chloro-3-methylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120573035
(2-chloro-4-fluorophenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256766
(2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63863883
[2-(2,4-difluorophenyl)cyclopropyl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572434
(2,5-dimethylfuran-3-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120572283
[2-(2,5-difluorophenyl)cyclopropyl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571881

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone (CID 120573234) is (2-chloro-4-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone is CC1NCCN(C(=O)c2ccc(F)cc2Cl)C1C.
What is the InChIKey of (2-chloro-4-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone?
The InChIKey is JVUQTPKJLSDOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O/c1-8-9(2)17(6-5-16-8)13(18)11-4-3-10(15)7-12(11)14/h3-4,7-9,16H,5-6H2,1-2H3.
What are the key properties of (2-chloro-4-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone?
(2-chloro-4-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone has a molecular weight of 270.73 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 120573234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).