1-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpiperazine

C13H18ClFN2 — CID 81154666

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpiperazine
SMILESCC1(C)CNCCN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2/c1-13(2)9-16-5-6-17(13)8-10-3-4-12(15)11(14)7-10/h3-4,7,16H,5-6,8-9H2,1-2H3
InChIKeyCCWZRORDICWFEF-UHFFFAOYSA-N
MW256.75 g/mol
LogP2.66
Rot. Bonds2

About 1-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpiperazine

1-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpiperazine (PubChem CID 81154666) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpiperazine.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpiperazine
PubChem CID81154666
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpiperazine
SMILESCC1(C)CNCCN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2/c1-13(2)9-16-5-6-17(13)8-10-3-4-12(15)11(14)7-10/h3-4,7,16H,5-6,8-9H2,1-2H3
InChIKeyCCWZRORDICWFEF-UHFFFAOYSA-N
XLogP2.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-[(3-chloro-4-fluorophenyl)methyl]-5-ethyl-2,2,5-trimethylpiperazine
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1-[(3-chloro-4-fluorophenyl)methyl]piperazine
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2,2-dimethyl-1-[(4-phenylphenyl)methyl]piperazine
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2,2-dimethyl-1-[(4-nitrophenyl)methyl]piperazine
CID 65462102
1-[(4-methoxy-3-methylphenyl)methyl]-2,2-dimethylpiperazine
CID 65463120
1-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpiperazine
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6-[(2,2-dimethylpiperazin-1-yl)methyl]-2-methylquinoline
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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpiperazine?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpiperazine (CID 81154666) is 1-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpiperazine.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpiperazine?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpiperazine is CC1(C)CNCCN1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpiperazine?
The InChIKey is CCWZRORDICWFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-13(2)9-16-5-6-17(13)8-10-3-4-12(15)11(14)7-10/h3-4,7,16H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpiperazine?
1-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpiperazine has a molecular weight of 256.75 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpiperazine is sourced from PubChem (CID 81154666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).