[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone

C13H16ClFN2O — CID 39161614

IUPAC[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCN(CCCl)CC1
InChIInChI=1S/C13H16ClFN2O/c14-4-5-16-6-8-17(9-7-16)13(18)11-2-1-3-12(15)10-11/h1-3,10H,4-9H2
InChIKeyPVXOQLHQKPEUQD-UHFFFAOYSA-N
MW270.73 g/mol
LogP1.82
Rot. Bonds3

About [4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone

[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 39161614) has the molecular formula C13H16ClFN2O and a molecular weight of 270.73 g/mol. Its IUPAC name is [4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
PubChem CID39161614
Molecular FormulaC13H16ClFN2O
Molecular Weight270.73 g/mol
Exact Mass270.09
IUPAC Name[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCN(CCCl)CC1
InChIInChI=1S/C13H16ClFN2O/c14-4-5-16-6-8-17(9-7-16)13(18)11-2-1-3-12(15)10-11/h1-3,10H,4-9H2
InChIKeyPVXOQLHQKPEUQD-UHFFFAOYSA-N
XLogP1.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.73
LogP ≤ 51.82
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

(3-fluorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073665
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623
[4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 63395341
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
CID 78860879
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
N-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-fluorobenzamide
CID 110397771
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
(3-fluorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638138
(3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 111439517

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone (CID 39161614) is [4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CCN(CCCl)CC1.
What is the InChIKey of [4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is PVXOQLHQKPEUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O/c14-4-5-16-6-8-17(9-7-16)13(18)11-2-1-3-12(15)10-11/h1-3,10H,4-9H2.
What are the key properties of [4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone?
[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 270.73 g/mol, XLogP of 1.82, 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]-(3-fluorophenyl)methanone is sourced from PubChem (CID 39161614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).