4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline

C13H19ClFN3 — CID 82889283

IUPAC4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
SMILESCN1CCN(CCNc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C13H19ClFN3/c1-17-6-8-18(9-7-17)5-4-16-13-3-2-11(14)10-12(13)15/h2-3,10,16H,4-9H2,1H3
InChIKeyGCTIJJPHLDQWLL-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.14
Rot. Bonds4

About 4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline

4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline (PubChem CID 82889283) has the molecular formula C13H19ClFN3 and a molecular weight of 271.77 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
PubChem CID82889283
Molecular FormulaC13H19ClFN3
Molecular Weight271.77 g/mol
Exact Mass271.13
IUPAC Name4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
SMILESCN1CCN(CCNc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C13H19ClFN3/c1-17-6-8-18(9-7-17)5-4-16-13-3-2-11(14)10-12(13)15/h2-3,10,16H,4-9H2,1H3
InChIKeyGCTIJJPHLDQWLL-UHFFFAOYSA-N
XLogP2.14
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82890129
4-chloro-2-fluoro-N-(2-morpholin-4-ylethyl)aniline
CID 60679405
4-chloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 107634893
2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889889
2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline
CID 82886090
2,4-dichloro-N-(2-piperidin-1-ylethyl)aniline
CID 54806085
4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62658637
3,5-dichloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 107573794
4-chloro-2-iodo-N-(2-pyrrolidin-1-ylethyl)aniline
CID 107912088
2,3-dichloro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 79016629
5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline
CID 25172586
N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 60701467

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
The IUPAC name of 4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline (CID 82889283) is 4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline.
What is the SMILES notation for 4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
The canonical SMILES for 4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline is CN1CCN(CCNc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
The InChIKey is GCTIJJPHLDQWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3/c1-17-6-8-18(9-7-17)5-4-16-13-3-2-11(14)10-12(13)15/h2-3,10,16H,4-9H2,1H3.
What are the key properties of 4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline has a molecular weight of 271.77 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline is sourced from PubChem (CID 82889283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).