[4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone

C13H15Cl2FN2O — CID 63395300

IUPAC[4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCN(CCCl)CC1
InChIInChI=1S/C13H15Cl2FN2O/c14-3-4-17-5-7-18(8-6-17)13(19)11-2-1-10(16)9-12(11)15/h1-2,9H,3-8H2
InChIKeyWRZCUZVJOANWPN-UHFFFAOYSA-N
MW305.18 g/mol
LogP2.48
Rot. Bonds3

About [4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone

[4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone (PubChem CID 63395300) has the molecular formula C13H15Cl2FN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is [4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
PubChem CID63395300
Molecular FormulaC13H15Cl2FN2O
Molecular Weight305.18 g/mol
Exact Mass304.05
IUPAC Name[4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCN(CCCl)CC1
InChIInChI=1S/C13H15Cl2FN2O/c14-3-4-17-5-7-18(8-6-17)13(19)11-2-1-10(16)9-12(11)15/h1-2,9H,3-8H2
InChIKeyWRZCUZVJOANWPN-UHFFFAOYSA-N
XLogP2.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 47088369
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 27849985
[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 39161614
(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 119307814
4-(2-chloro-4-fluorobenzoyl)-1-methylpiperazin-2-one
CID 25269089
(2-chloro-4-fluorophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone
CID 55548039
(2-chloro-4-fluorophenyl)-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95322496
[4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 63395254
(2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one
CID 94413455
(2-chloro-4-fluorophenyl)-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 134695794
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]pentan-1-one
CID 119307835

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone?
The IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone (CID 63395300) is [4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone is O=C(c1ccc(F)cc1Cl)N1CCN(CCCl)CC1.
What is the InChIKey of [4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone?
The InChIKey is WRZCUZVJOANWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FN2O/c14-3-4-17-5-7-18(8-6-17)13(19)11-2-1-10(16)9-12(11)15/h1-2,9H,3-8H2.
What are the key properties of [4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone?
[4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone has a molecular weight of 305.18 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 63395300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).