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

C13H17Cl2FN2O — CID 119564485

IUPAC(2-chloro-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2cccc(F)c2Cl)CC(C)N1.Cl
InChIInChI=1S/C13H16ClFN2O.ClH/c1-8-6-17(7-9(2)16-8)13(18)10-4-3-5-11(15)12(10)14;/h3-5,8-9,16H,6-7H2,1-2H3;1H
InChIKeySYCSXRQKQYNJMQ-UHFFFAOYSA-N
MW307.20 g/mol
LogP2.72
Rot. Bonds1

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

(2-chloro-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119564485) has the molecular formula C13H17Cl2FN2O and a molecular weight of 307.20 g/mol. Its IUPAC name is (2-chloro-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(2-chloro-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119564485
Molecular FormulaC13H17Cl2FN2O
Molecular Weight307.20 g/mol
Exact Mass306.07
IUPAC Name(2-chloro-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2cccc(F)c2Cl)CC(C)N1.Cl
InChIInChI=1S/C13H16ClFN2O.ClH/c1-8-6-17(7-9(2)16-8)13(18)10-4-3-5-11(15)12(10)14;/h3-5,8-9,16H,6-7H2,1-2H3;1H
InChIKeySYCSXRQKQYNJMQ-UHFFFAOYSA-N
XLogP2.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,3-difluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872512
(2-chloro-3-fluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102934491
(2-bromo-6-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564706
(2-chloro-3-fluorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680247
(2-bromo-6-fluorophenyl)-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 124569718
(2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63863883
2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129324962
(3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129393963
(2-chloro-3-fluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627294
(3S,4S)-1-(2-chloro-3-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120949538
(2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872143
(2,3-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65449557

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (2-chloro-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride (CID 119564485) is (2-chloro-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (2-chloro-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (2-chloro-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride is CC1CN(C(=O)c2cccc(F)c2Cl)CC(C)N1.Cl.
What is the InChIKey of (2-chloro-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is SYCSXRQKQYNJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O.ClH/c1-8-6-17(7-9(2)16-8)13(18)10-4-3-5-11(15)12(10)14;/h3-5,8-9,16H,6-7H2,1-2H3;1H.
What are the key properties of (2-chloro-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride?
(2-chloro-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 307.20 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119564485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).