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

C13H16ClFN2O — CID 65461519

IUPAC(2-chloro-4-fluorophenyl)-(2,2-dimethylpiperazin-1-yl)methanone
SMILESCC1(C)CNCCN1C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H16ClFN2O/c1-13(2)8-16-5-6-17(13)12(18)10-4-3-9(15)7-11(10)14/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyJMCOMOUQQMSOIG-UHFFFAOYSA-N
MW270.74 g/mol
LogP2.30
Rot. Bonds1

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

(2-chloro-4-fluorophenyl)-(2,2-dimethylpiperazin-1-yl)methanone (PubChem CID 65461519) has the molecular formula C13H16ClFN2O and a molecular weight of 270.74 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-(2,2-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-(2,2-dimethylpiperazin-1-yl)methanone
PubChem CID65461519
Molecular FormulaC13H16ClFN2O
Molecular Weight270.74 g/mol
Exact Mass270.09
IUPAC Name(2-chloro-4-fluorophenyl)-(2,2-dimethylpiperazin-1-yl)methanone
SMILESCC1(C)CNCCN1C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H16ClFN2O/c1-13(2)8-16-5-6-17(13)12(18)10-4-3-9(15)7-11(10)14/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyJMCOMOUQQMSOIG-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 ≤ 500270.74
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-dichlorophenyl)-(2,2-dimethylpiperazin-1-yl)methanone
CID 65461126
(2,2-dimethylpiperazin-1-yl)-(5-fluoro-2-methoxyphenyl)methanone
CID 115273119
(2,2-dimethylpiperazin-1-yl)-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677145
(5-chloro-2-methylphenyl)-(2,2-dimethylpiperazin-1-yl)methanone
CID 82883411
[7-chloro-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone
CID 122573881
(2,2-dimethylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone
CID 115737561
(4-chloro-1H-pyrrol-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone
CID 65462115
(2-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428671
1,4-diazaspiro[5.5]undecan-1-yl-(4-fluoro-2-hydroxyphenyl)methanone
CID 107015923
(2,2-dimethylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 65462539
(2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone
CID 86688275
(5-chloro-2-pyridinyl)-(2,2-dimethylpiperazin-1-yl)methanone
CID 65461122

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-(2,2-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-(2,2-dimethylpiperazin-1-yl)methanone (CID 65461519) is (2-chloro-4-fluorophenyl)-(2,2-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-(2,2-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-(2,2-dimethylpiperazin-1-yl)methanone is CC1(C)CNCCN1C(=O)c1ccc(F)cc1Cl.
What is the InChIKey of (2-chloro-4-fluorophenyl)-(2,2-dimethylpiperazin-1-yl)methanone?
The InChIKey is JMCOMOUQQMSOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O/c1-13(2)8-16-5-6-17(13)12(18)10-4-3-9(15)7-11(10)14/h3-4,7,16H,5-6,8H2,1-2H3.
What are the key properties of (2-chloro-4-fluorophenyl)-(2,2-dimethylpiperazin-1-yl)methanone?
(2-chloro-4-fluorophenyl)-(2,2-dimethylpiperazin-1-yl)methanone has a molecular weight of 270.74 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)-(2,2-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 65461519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).