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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Related Compounds

2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-piperazin-1-ylbenzonitrile
CID 86689055
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-piperidin-1-ylaniline
CID 141364021
2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline
CID 78120861
[3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol
CID 86689053
N-[1-(3-chloro-5-fluoro-2-methoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline
CID 58707316
5-chloro-2-fluoro-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43775999
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine
CID 169253349
1-[bis(2,4-dichlorophenyl)methyl]piperazine
CID 3373425
2-[[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methylphenyl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde
CID 126579503
[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 78120910
methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 126578858
[4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 71581883

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).