1-[(3-chloro-5-ethyl-2-fluorophenyl)methyl]piperazine

C13H18ClFN2 — CID 117395459

IUPAC1-[(3-chloro-5-ethyl-2-fluorophenyl)methyl]piperazine
SMILESCCc1cc(Cl)c(F)c(CN2CCNCC2)c1
InChIInChI=1S/C13H18ClFN2/c1-2-10-7-11(13(15)12(14)8-10)9-17-5-3-16-4-6-17/h7-8,16H,2-6,9H2,1H3
InChIKeyCNIWKYXRUPLQPF-UHFFFAOYSA-N
MW256.75 g/mol
LogP2.45
Rot. Bonds3

About 1-[(3-chloro-5-ethyl-2-fluorophenyl)methyl]piperazine

1-[(3-chloro-5-ethyl-2-fluorophenyl)methyl]piperazine (PubChem CID 117395459) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 1-[(3-chloro-5-ethyl-2-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3-chloro-5-ethyl-2-fluorophenyl)methyl]piperazine
PubChem CID117395459
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name1-[(3-chloro-5-ethyl-2-fluorophenyl)methyl]piperazine
SMILESCCc1cc(Cl)c(F)c(CN2CCNCC2)c1
InChIInChI=1S/C13H18ClFN2/c1-2-10-7-11(13(15)12(14)8-10)9-17-5-3-16-4-6-17/h7-8,16H,2-6,9H2,1H3
InChIKeyCNIWKYXRUPLQPF-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chloro-5-ethyl-4-fluorophenyl)methyl]piperazine
CID 117395460
1-[(3-chloro-2-fluoro-5-methoxyphenyl)methyl]piperazine
CID 117400621
1-[(5-ethyl-3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 117384414
1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine
CID 117434676
1-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]ethyl]piperazine
CID 117462551
2-bromo-4-ethyl-6-(piperazin-1-ylmethyl)phenol
CID 117482043
1-[(5-bromo-2-chloro-4-fluorophenyl)methyl]piperazine
CID 117492577
1-[(5-ethyl-2,3-dimethoxyphenyl)methyl]piperazine
CID 117415820
1-[(5-chloro-3-fluoro-2,4-dimethoxyphenyl)methyl]piperazine
CID 117466502
1-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 19618115
4-ethyl-N,N-dimethyl-2-(piperazin-1-ylmethyl)aniline
CID 117111686
1-[(3-bromo-2,5-difluorophenyl)methyl]piperazine
CID 117470195

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-ethyl-2-fluorophenyl)methyl]piperazine?
The IUPAC name of 1-[(3-chloro-5-ethyl-2-fluorophenyl)methyl]piperazine (CID 117395459) is 1-[(3-chloro-5-ethyl-2-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(3-chloro-5-ethyl-2-fluorophenyl)methyl]piperazine?
The canonical SMILES for 1-[(3-chloro-5-ethyl-2-fluorophenyl)methyl]piperazine is CCc1cc(Cl)c(F)c(CN2CCNCC2)c1.
What is the InChIKey of 1-[(3-chloro-5-ethyl-2-fluorophenyl)methyl]piperazine?
The InChIKey is CNIWKYXRUPLQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-2-10-7-11(13(15)12(14)8-10)9-17-5-3-16-4-6-17/h7-8,16H,2-6,9H2,1H3.
What are the key properties of 1-[(3-chloro-5-ethyl-2-fluorophenyl)methyl]piperazine?
1-[(3-chloro-5-ethyl-2-fluorophenyl)methyl]piperazine has a molecular weight of 256.75 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-ethyl-2-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 117395459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).