3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine

C15H22ClFN2 — CID 114860303

IUPAC3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine
SMILESCCC(C)C1CN(Cc2ccc(Cl)cc2F)CCN1
InChIInChI=1S/C15H22ClFN2/c1-3-11(2)15-10-19(7-6-18-15)9-12-4-5-13(16)8-14(12)17/h4-5,8,11,15,18H,3,6-7,9-10H2,1-2H3
InChIKeyXUQUIWKVLCRUQD-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.30
Rot. Bonds4

About 3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine

3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine (PubChem CID 114860303) has the molecular formula C15H22ClFN2 and a molecular weight of 284.81 g/mol. Its IUPAC name is 3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine
PubChem CID114860303
Molecular FormulaC15H22ClFN2
Molecular Weight284.81 g/mol
Exact Mass284.15
IUPAC Name3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine
SMILESCCC(C)C1CN(Cc2ccc(Cl)cc2F)CCN1
InChIInChI=1S/C15H22ClFN2/c1-3-11(2)15-10-19(7-6-18-15)9-12-4-5-13(16)8-14(12)17/h4-5,8,11,15,18H,3,6-7,9-10H2,1-2H3
InChIKeyXUQUIWKVLCRUQD-UHFFFAOYSA-N
XLogP3.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]piperazine
CID 64832896
1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine
CID 114860278
3-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 64834310
3-butan-2-yl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 105375654
1-[(2-fluoro-4-methoxyphenyl)methyl]-3-propan-2-ylpiperazine
CID 102879444
3-butan-2-yl-1-(pyridin-4-ylmethyl)piperazine
CID 64831721
3-butan-2-yl-1-[(2,3-difluorophenyl)methyl]-1,4-diazepane
CID 64858224
4-[(3-butan-2-ylpiperazin-1-yl)methyl]quinoline
CID 79232784
1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]ethanamine
CID 114851225
(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 96916148
3-butan-2-yl-1-[(5-ethylthiophen-2-yl)methyl]piperazine
CID 64831519
1-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-ylpiperazine
CID 64834214

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine?
The IUPAC name of 3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine (CID 114860303) is 3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine?
The canonical SMILES for 3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine is CCC(C)C1CN(Cc2ccc(Cl)cc2F)CCN1.
What is the InChIKey of 3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine?
The InChIKey is XUQUIWKVLCRUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2/c1-3-11(2)15-10-19(7-6-18-15)9-12-4-5-13(16)8-14(12)17/h4-5,8,11,15,18H,3,6-7,9-10H2,1-2H3.
What are the key properties of 3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine?
3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine has a molecular weight of 284.81 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 114860303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).