[4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone

C14H17ClF2N2O — CID 82815621

IUPAC[4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2CCN(CCCl)CC2)c1F
InChIInChI=1S/C14H17ClF2N2O/c1-10-2-3-11(16)12(13(10)17)14(20)19-8-6-18(5-4-15)7-9-19/h2-3H,4-9H2,1H3
InChIKeyFSXUDVXGYRYOSD-UHFFFAOYSA-N
MW302.75 g/mol
LogP2.27
Rot. Bonds3

About [4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone

[4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone (PubChem CID 82815621) has the molecular formula C14H17ClF2N2O and a molecular weight of 302.75 g/mol. Its IUPAC name is [4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
PubChem CID82815621
Molecular FormulaC14H17ClF2N2O
Molecular Weight302.75 g/mol
Exact Mass302.10
IUPAC Name[4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2CCN(CCCl)CC2)c1F
InChIInChI=1S/C14H17ClF2N2O/c1-10-2-3-11(16)12(13(10)17)14(20)19-8-6-18(5-4-15)7-9-19/h2-3H,4-9H2,1H3
InChIKeyFSXUDVXGYRYOSD-UHFFFAOYSA-N
XLogP2.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 52.27
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

(2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 114560996
(2,6-difluoro-3-methylphenyl)-piperazin-1-ylmethanone
CID 82814419
(4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone
CID 171368041
(3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 79773430
[3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 82816079
(3-amino-2,6-difluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 79772864
[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 39161614
[4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 63395254
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 63394698
(2,6-difluoro-3-methylphenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 82816025
(2,6-difluoro-3-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 82816459
(2,6-difluoro-3-methylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 82816607

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone?
The IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone (CID 82815621) is [4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone.
What is the SMILES notation for [4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone?
The canonical SMILES for [4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone is Cc1ccc(F)c(C(=O)N2CCN(CCCl)CC2)c1F.
What is the InChIKey of [4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone?
The InChIKey is FSXUDVXGYRYOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF2N2O/c1-10-2-3-11(16)12(13(10)17)14(20)19-8-6-18(5-4-15)7-9-19/h2-3H,4-9H2,1H3.
What are the key properties of [4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone?
[4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone has a molecular weight of 302.75 g/mol, XLogP of 2.27, 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]-(2,6-difluoro-3-methylphenyl)methanone is sourced from PubChem (CID 82815621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).