3,4-difluoro-N-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline

C13H19F2N3 — CID 115238616

IUPAC3,4-difluoro-N-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline
SMILESCN1CCNC(CN(C)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H19F2N3/c1-17-6-5-16-10(8-17)9-18(2)11-3-4-12(14)13(15)7-11/h3-4,7,10,16H,5-6,8-9H2,1-2H3
InChIKeyHWCYEAQKNKBIQJ-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.30
Rot. Bonds3

About 3,4-difluoro-N-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline

3,4-difluoro-N-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline (PubChem CID 115238616) has the molecular formula C13H19F2N3 and a molecular weight of 255.31 g/mol. Its IUPAC name is 3,4-difluoro-N-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline
PubChem CID115238616
Molecular FormulaC13H19F2N3
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name3,4-difluoro-N-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline
SMILESCN1CCNC(CN(C)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H19F2N3/c1-17-6-5-16-10(8-17)9-18(2)11-3-4-12(14)13(15)7-11/h3-4,7,10,16H,5-6,8-9H2,1-2H3
InChIKeyHWCYEAQKNKBIQJ-UHFFFAOYSA-N
XLogP1.30
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N,3-dimethyl-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline
CID 115239371
N-methyl-N-[(4-methylpiperazin-2-yl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 115238608
1-(3,4-difluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone
CID 116920019
N-[(4-chlorophenyl)methyl]-N-methyl-1-(4-methylpiperazin-2-yl)methanamine
CID 115238709
N-methyl-N-[(4-methylpiperazin-2-yl)methyl]naphthalen-1-amine
CID 115238636
4-fluoro-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline
CID 94333109
4-fluoro-3-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline
CID 115238533
N-[(3,4-dimethylphenyl)methyl]-N-methyl-1-(4-methylpiperazin-2-yl)methanamine
CID 115238706
N-methyl-N-[2-(4-methylpiperazin-2-yl)ethyl]pyridin-3-amine
CID 115239388
N-[(4-fluoro-3-methylphenyl)methyl]-1-(4-methylpiperazin-2-yl)methanamine
CID 115238653
N-[(3-bromophenyl)methyl]-N-methyl-1-(4-methylpiperazin-2-yl)methanamine
CID 115238727
5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline
CID 115239342

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline?
The IUPAC name of 3,4-difluoro-N-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline (CID 115238616) is 3,4-difluoro-N-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline?
The canonical SMILES for 3,4-difluoro-N-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline is CN1CCNC(CN(C)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 3,4-difluoro-N-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline?
The InChIKey is HWCYEAQKNKBIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3/c1-17-6-5-16-10(8-17)9-18(2)11-3-4-12(14)13(15)7-11/h3-4,7,10,16H,5-6,8-9H2,1-2H3.
What are the key properties of 3,4-difluoro-N-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline?
3,4-difluoro-N-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline has a molecular weight of 255.31 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline is sourced from PubChem (CID 115238616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).