2-chloro-2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde

C14H17Cl2FN2O2 — CID 87564983

IUPAC2-chloro-2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde
SMILESCOc1cc(N2CCN(C(Cl)C=O)C(C)C2)c(F)cc1Cl
InChIInChI=1S/C14H17Cl2FN2O2/c1-9-7-18(3-4-19(9)14(16)8-20)12-6-13(21-2)10(15)5-11(12)17/h5-6,8-9,14H,3-4,7H2,1-2H3
InChIKeyWKXBIZZPWXCNKO-UHFFFAOYSA-N
MW335.21 g/mol
LogP2.76
Rot. Bonds4

About 2-chloro-2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde

2-chloro-2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde (PubChem CID 87564983) has the molecular formula C14H17Cl2FN2O2 and a molecular weight of 335.21 g/mol. Its IUPAC name is 2-chloro-2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-chloro-2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde
PubChem CID87564983
Molecular FormulaC14H17Cl2FN2O2
Molecular Weight335.21 g/mol
Exact Mass334.07
IUPAC Name2-chloro-2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde
SMILESCOc1cc(N2CCN(C(Cl)C=O)C(C)C2)c(F)cc1Cl
InChIInChI=1S/C14H17Cl2FN2O2/c1-9-7-18(3-4-19(9)14(16)8-20)12-6-13(21-2)10(15)5-11(12)17/h5-6,8-9,14H,3-4,7H2,1-2H3
InChIKeyWKXBIZZPWXCNKO-UHFFFAOYSA-N
XLogP2.76
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde?
The IUPAC name of 2-chloro-2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde (CID 87564983) is 2-chloro-2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-chloro-2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-chloro-2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde is COc1cc(N2CCN(C(Cl)C=O)C(C)C2)c(F)cc1Cl.
What is the InChIKey of 2-chloro-2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde?
The InChIKey is WKXBIZZPWXCNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2FN2O2/c1-9-7-18(3-4-19(9)14(16)8-20)12-6-13(21-2)10(15)5-11(12)17/h5-6,8-9,14H,3-4,7H2,1-2H3.
What are the key properties of 2-chloro-2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde?
2-chloro-2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde has a molecular weight of 335.21 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87564983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).