[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone

C19H18ClFN2O3 — CID 1240781

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone
SMILESO=C(c1c(F)cccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H18ClFN2O3/c20-14-2-1-3-15(21)18(14)19(24)23-8-6-22(7-9-23)11-13-4-5-16-17(10-13)26-12-25-16/h1-5,10H,6-9,11-12H2
InChIKeyXYGRRJNLMMQQPO-UHFFFAOYSA-N
MW376.82 g/mol
LogP3.17
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone (PubChem CID 1240781) has the molecular formula C19H18ClFN2O3 and a molecular weight of 376.82 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone
PubChem CID1240781
Molecular FormulaC19H18ClFN2O3
Molecular Weight376.82 g/mol
Exact Mass376.10
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone
SMILESO=C(c1c(F)cccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H18ClFN2O3/c20-14-2-1-3-15(21)18(14)19(24)23-8-6-22(7-9-23)11-13-4-5-16-17(10-13)26-12-25-16/h1-5,10H,6-9,11-12H2
InChIKeyXYGRRJNLMMQQPO-UHFFFAOYSA-N
XLogP3.17
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone (CID 1240781) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone is O=C(c1c(F)cccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone?
The InChIKey is XYGRRJNLMMQQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O3/c20-14-2-1-3-15(21)18(14)19(24)23-8-6-22(7-9-23)11-13-4-5-16-17(10-13)26-12-25-16/h1-5,10H,6-9,11-12H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone has a molecular weight of 376.82 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone is sourced from PubChem (CID 1240781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).