3-chloro-4-fluoroaniline;1-prop-2-enylpiperazine

C13H19ClFN3 — CID 69484133

IUPAC3-chloro-4-fluoroaniline;1-prop-2-enylpiperazine
SMILESC=CCN1CCNCC1.Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C7H14N2.C6H5ClFN/c1-2-5-9-6-3-8-4-7-9;7-5-3-4(9)1-2-6(5)8/h2,8H,1,3-7H2;1-3H,9H2
InChIKeyMZQNCNVXHJHFRC-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.14
Rot. Bonds2

About 3-chloro-4-fluoroaniline;1-prop-2-enylpiperazine

3-chloro-4-fluoroaniline;1-prop-2-enylpiperazine (PubChem CID 69484133) has the molecular formula C13H19ClFN3 and a molecular weight of 271.77 g/mol. Its IUPAC name is 3-chloro-4-fluoroaniline;1-prop-2-enylpiperazine.

Molecular Properties

Compound Name3-chloro-4-fluoroaniline;1-prop-2-enylpiperazine
PubChem CID69484133
Molecular FormulaC13H19ClFN3
Molecular Weight271.77 g/mol
Exact Mass271.13
IUPAC Name3-chloro-4-fluoroaniline;1-prop-2-enylpiperazine
SMILESC=CCN1CCNCC1.Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C7H14N2.C6H5ClFN/c1-2-5-9-6-3-8-4-7-9;7-5-3-4(9)1-2-6(5)8/h2,8H,1,3-7H2;1-3H,9H2
InChIKeyMZQNCNVXHJHFRC-UHFFFAOYSA-N
XLogP2.14
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoroaniline;1-prop-2-enylpiperazine?
The IUPAC name of 3-chloro-4-fluoroaniline;1-prop-2-enylpiperazine (CID 69484133) is 3-chloro-4-fluoroaniline;1-prop-2-enylpiperazine.
What is the SMILES notation for 3-chloro-4-fluoroaniline;1-prop-2-enylpiperazine?
The canonical SMILES for 3-chloro-4-fluoroaniline;1-prop-2-enylpiperazine is C=CCN1CCNCC1.Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoroaniline;1-prop-2-enylpiperazine?
The InChIKey is MZQNCNVXHJHFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2.C6H5ClFN/c1-2-5-9-6-3-8-4-7-9;7-5-3-4(9)1-2-6(5)8/h2,8H,1,3-7H2;1-3H,9H2.
What are the key properties of 3-chloro-4-fluoroaniline;1-prop-2-enylpiperazine?
3-chloro-4-fluoroaniline;1-prop-2-enylpiperazine has a molecular weight of 271.77 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoroaniline;1-prop-2-enylpiperazine is sourced from PubChem (CID 69484133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).