N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline

C18H20Cl2FN3 — CID 86689051

IUPACN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline
SMILESC[C@@H](Nc1cc(N2CCNCC2)ccc1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H20Cl2FN3/c1-12(15-4-2-13(19)10-16(15)20)23-18-11-14(3-5-17(18)21)24-8-6-22-7-9-24/h2-5,10-12,22-23H,6-9H2,1H3/t12-/m1/s1
InChIKeyMLKVQOSVLJTAIU-GFCCVEGCSA-N
MW368.28 g/mol
LogP4.72
Rot. Bonds4

About N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline (PubChem CID 86689051) has the molecular formula C18H20Cl2FN3 and a molecular weight of 368.28 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline
PubChem CID86689051
Molecular FormulaC18H20Cl2FN3
Molecular Weight368.28 g/mol
Exact Mass367.10
IUPAC NameN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline
SMILESC[C@@H](Nc1cc(N2CCNCC2)ccc1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H20Cl2FN3/c1-12(15-4-2-13(19)10-16(15)20)23-18-11-14(3-5-17(18)21)24-8-6-22-7-9-24/h2-5,10-12,22-23H,6-9H2,1H3/t12-/m1/s1
InChIKeyMLKVQOSVLJTAIU-GFCCVEGCSA-N
XLogP4.72
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline?
The IUPAC name of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline (CID 86689051) is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline.
What is the SMILES notation for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline?
The canonical SMILES for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline is C[C@@H](Nc1cc(N2CCNCC2)ccc1F)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline?
The InChIKey is MLKVQOSVLJTAIU-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20Cl2FN3/c1-12(15-4-2-13(19)10-16(15)20)23-18-11-14(3-5-17(18)21)24-8-6-22-7-9-24/h2-5,10-12,22-23H,6-9H2,1H3/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline?
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline has a molecular weight of 368.28 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline is sourced from PubChem (CID 86689051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).