1-[(4-chloro-3-fluorophenyl)methyl]-2-cyclopropyl-5-ethylpiperazine

C16H22ClFN2 — CID 107888537

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-2-cyclopropyl-5-ethylpiperazine
SMILESCCC1CN(Cc2ccc(Cl)c(F)c2)C(C2CC2)CN1
InChIInChI=1S/C16H22ClFN2/c1-2-13-10-20(16(8-19-13)12-4-5-12)9-11-3-6-14(17)15(18)7-11/h3,6-7,12-13,16,19H,2,4-5,8-10H2,1H3
InChIKeyLMGAFJSIOMGWNQ-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.44
Rot. Bonds4

About 1-[(4-chloro-3-fluorophenyl)methyl]-2-cyclopropyl-5-ethylpiperazine

1-[(4-chloro-3-fluorophenyl)methyl]-2-cyclopropyl-5-ethylpiperazine (PubChem CID 107888537) has the molecular formula C16H22ClFN2 and a molecular weight of 296.82 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-2-cyclopropyl-5-ethylpiperazine.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-2-cyclopropyl-5-ethylpiperazine
PubChem CID107888537
Molecular FormulaC16H22ClFN2
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-2-cyclopropyl-5-ethylpiperazine
SMILESCCC1CN(Cc2ccc(Cl)c(F)c2)C(C2CC2)CN1
InChIInChI=1S/C16H22ClFN2/c1-2-13-10-20(16(8-19-13)12-4-5-12)9-11-3-6-14(17)15(18)7-11/h3,6-7,12-13,16,19H,2,4-5,8-10H2,1H3
InChIKeyLMGAFJSIOMGWNQ-UHFFFAOYSA-N
XLogP3.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-2-cyclopropyl-5-ethylpiperazine?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-2-cyclopropyl-5-ethylpiperazine (CID 107888537) is 1-[(4-chloro-3-fluorophenyl)methyl]-2-cyclopropyl-5-ethylpiperazine.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-2-cyclopropyl-5-ethylpiperazine?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-2-cyclopropyl-5-ethylpiperazine is CCC1CN(Cc2ccc(Cl)c(F)c2)C(C2CC2)CN1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-2-cyclopropyl-5-ethylpiperazine?
The InChIKey is LMGAFJSIOMGWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2/c1-2-13-10-20(16(8-19-13)12-4-5-12)9-11-3-6-14(17)15(18)7-11/h3,6-7,12-13,16,19H,2,4-5,8-10H2,1H3.
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-2-cyclopropyl-5-ethylpiperazine?
1-[(4-chloro-3-fluorophenyl)methyl]-2-cyclopropyl-5-ethylpiperazine has a molecular weight of 296.82 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-2-cyclopropyl-5-ethylpiperazine is sourced from PubChem (CID 107888537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).