1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine

C13H18ClFN2 — CID 117395462

IUPAC1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine
SMILESCC(F)c1ccc(CN2CCNCC2)c(Cl)c1
InChIInChI=1S/C13H18ClFN2/c1-10(15)11-2-3-12(13(14)8-11)9-17-6-4-16-5-7-17/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyUJTHEENJNKHLKR-UHFFFAOYSA-N
MW256.75 g/mol
LogP2.78
Rot. Bonds3

About 1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine

1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine (PubChem CID 117395462) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine
PubChem CID117395462
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine
SMILESCC(F)c1ccc(CN2CCNCC2)c(Cl)c1
InChIInChI=1S/C13H18ClFN2/c1-10(15)11-2-3-12(13(14)8-11)9-17-6-4-16-5-7-17/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyUJTHEENJNKHLKR-UHFFFAOYSA-N
XLogP2.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[2-chloro-4-(1-fluoroethyl)phenyl]ethyl]piperazine
CID 117430146
[3-chloro-4-(piperazin-1-ylmethyl)phenyl]-pyrrolidin-1-ylmethanol
CID 123584739
1-[(2-chloro-4-methoxyphenyl)methyl]piperazine
CID 5037695
2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol
CID 117425704
4-[(2-chloro-4-propan-2-ylphenyl)methyl]morpholine;ethane
CID 143579646
[3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride
CID 91759304
1-[[5-chloro-2-(difluoromethyl)phenyl]methyl]piperazine
CID 117406204
1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine
CID 117492854
1-[(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)methyl]piperazine
CID 117497936
3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol
CID 117358874
1-[(5-bromo-2-chloro-4-fluorophenyl)methyl]piperazine
CID 117492577
1-[(5-chloro-3-fluoro-2,4-dimethoxyphenyl)methyl]piperazine
CID 117466502

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine (CID 117395462) is 1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine is CC(F)c1ccc(CN2CCNCC2)c(Cl)c1.
What is the InChIKey of 1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine?
The InChIKey is UJTHEENJNKHLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-10(15)11-2-3-12(13(14)8-11)9-17-6-4-16-5-7-17/h2-3,8,10,16H,4-7,9H2,1H3.
What are the key properties of 1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine?
1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine has a molecular weight of 256.75 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 117395462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).