(2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone

C13H16ClFN2O — CID 63863883

IUPAC(2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(F)cc2Cl)CC(C)N1
InChIInChI=1S/C13H16ClFN2O/c1-8-6-17(7-9(2)16-8)13(18)11-4-3-10(15)5-12(11)14/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyVHUDDTCZSRCRFM-UHFFFAOYSA-N
MW270.73 g/mol
LogP2.30
Rot. Bonds1

About (2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone

(2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 63863883) has the molecular formula C13H16ClFN2O and a molecular weight of 270.73 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
PubChem CID63863883
Molecular FormulaC13H16ClFN2O
Molecular Weight270.73 g/mol
Exact Mass270.09
IUPAC Name(2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(F)cc2Cl)CC(C)N1
InChIInChI=1S/C13H16ClFN2O/c1-8-6-17(7-9(2)16-8)13(18)11-4-3-10(15)5-12(11)14/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyVHUDDTCZSRCRFM-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-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428671
(2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564487
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 124590484
(2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638995
(2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872143
[(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 133126047
(2-chloro-4-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916558
[2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 124589606
(2-chloro-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564485
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]methanone
CID 124590165
[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 124589210
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone (CID 63863883) is (2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(F)cc2Cl)CC(C)N1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone?
The InChIKey is VHUDDTCZSRCRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O/c1-8-6-17(7-9(2)16-8)13(18)11-4-3-10(15)5-12(11)14/h3-5,8-9,16H,6-7H2,1-2H3.
What are the key properties of (2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone?
(2-chloro-4-fluorophenyl)-(3,5-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)-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 63863883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).