2-(4-butan-2-ylpiperazin-1-yl)-5-chloro-4-fluoroaniline

C14H21ClFN3 — CID 66077641

IUPAC2-(4-butan-2-ylpiperazin-1-yl)-5-chloro-4-fluoroaniline
SMILESCCC(C)N1CCN(c2cc(F)c(Cl)cc2N)CC1
InChIInChI=1S/C14H21ClFN3/c1-3-10(2)18-4-6-19(7-5-18)14-9-12(16)11(15)8-13(14)17/h8-10H,3-7,17H2,1-2H3
InChIKeyZYMGBODJWHOTIV-UHFFFAOYSA-N
MW285.79 g/mol
LogP2.98
Rot. Bonds3

About 2-(4-butan-2-ylpiperazin-1-yl)-5-chloro-4-fluoroaniline

2-(4-butan-2-ylpiperazin-1-yl)-5-chloro-4-fluoroaniline (PubChem CID 66077641) has the molecular formula C14H21ClFN3 and a molecular weight of 285.79 g/mol. Its IUPAC name is 2-(4-butan-2-ylpiperazin-1-yl)-5-chloro-4-fluoroaniline.

Molecular Properties

Compound Name2-(4-butan-2-ylpiperazin-1-yl)-5-chloro-4-fluoroaniline
PubChem CID66077641
Molecular FormulaC14H21ClFN3
Molecular Weight285.79 g/mol
Exact Mass285.14
IUPAC Name2-(4-butan-2-ylpiperazin-1-yl)-5-chloro-4-fluoroaniline
SMILESCCC(C)N1CCN(c2cc(F)c(Cl)cc2N)CC1
InChIInChI=1S/C14H21ClFN3/c1-3-10(2)18-4-6-19(7-5-18)14-9-12(16)11(15)8-13(14)17/h8-10H,3-7,17H2,1-2H3
InChIKeyZYMGBODJWHOTIV-UHFFFAOYSA-N
XLogP2.98
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)-5-chloro-4-fluoroaniline?
The IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)-5-chloro-4-fluoroaniline (CID 66077641) is 2-(4-butan-2-ylpiperazin-1-yl)-5-chloro-4-fluoroaniline.
What is the SMILES notation for 2-(4-butan-2-ylpiperazin-1-yl)-5-chloro-4-fluoroaniline?
The canonical SMILES for 2-(4-butan-2-ylpiperazin-1-yl)-5-chloro-4-fluoroaniline is CCC(C)N1CCN(c2cc(F)c(Cl)cc2N)CC1.
What is the InChIKey of 2-(4-butan-2-ylpiperazin-1-yl)-5-chloro-4-fluoroaniline?
The InChIKey is ZYMGBODJWHOTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN3/c1-3-10(2)18-4-6-19(7-5-18)14-9-12(16)11(15)8-13(14)17/h8-10H,3-7,17H2,1-2H3.
What are the key properties of 2-(4-butan-2-ylpiperazin-1-yl)-5-chloro-4-fluoroaniline?
2-(4-butan-2-ylpiperazin-1-yl)-5-chloro-4-fluoroaniline has a molecular weight of 285.79 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylpiperazin-1-yl)-5-chloro-4-fluoroaniline is sourced from PubChem (CID 66077641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).