3,5-dichloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline

C13H18Cl2FN3 — CID 107573794

IUPAC3,5-dichloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
SMILESCN1CCN(CCNc2cc(Cl)c(F)c(Cl)c2)CC1
InChIInChI=1S/C13H18Cl2FN3/c1-18-4-6-19(7-5-18)3-2-17-10-8-11(14)13(16)12(15)9-10/h8-9,17H,2-7H2,1H3
InChIKeyCKCVPWQFTQLHMF-UHFFFAOYSA-N
MW306.21 g/mol
LogP2.79
Rot. Bonds4

About 3,5-dichloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline

3,5-dichloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline (PubChem CID 107573794) has the molecular formula C13H18Cl2FN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 3,5-dichloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
PubChem CID107573794
Molecular FormulaC13H18Cl2FN3
Molecular Weight306.21 g/mol
Exact Mass305.09
IUPAC Name3,5-dichloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
SMILESCN1CCN(CCNc2cc(Cl)c(F)c(Cl)c2)CC1
InChIInChI=1S/C13H18Cl2FN3/c1-18-4-6-19(7-5-18)3-2-17-10-8-11(14)13(16)12(15)9-10/h8-9,17H,2-7H2,1H3
InChIKeyCKCVPWQFTQLHMF-UHFFFAOYSA-N
XLogP2.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82888949
3,5-dichloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 107574009
2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889889
4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889283
2,6-dichloro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889033
3-chloro-4-methyl-N-(2-piperidin-1-ylethyl)aniline
CID 54807377
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfanylaniline
CID 82889276
3,4-dichloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82089741
3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889797
2,3-dichloro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 79016629
2,4-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82890129
2-methyl-4-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,4-diamine
CID 54861120

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
The IUPAC name of 3,5-dichloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline (CID 107573794) is 3,5-dichloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
The canonical SMILES for 3,5-dichloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline is CN1CCN(CCNc2cc(Cl)c(F)c(Cl)c2)CC1.
What is the InChIKey of 3,5-dichloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
The InChIKey is CKCVPWQFTQLHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2FN3/c1-18-4-6-19(7-5-18)3-2-17-10-8-11(14)13(16)12(15)9-10/h8-9,17H,2-7H2,1H3.
What are the key properties of 3,5-dichloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
3,5-dichloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline has a molecular weight of 306.21 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline is sourced from PubChem (CID 107573794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).