3-chloro-4-fluoro-N-methyl-N-(piperazin-1-ylmethyl)aniline

C12H17ClFN3 — CID 115229905

IUPAC3-chloro-4-fluoro-N-methyl-N-(piperazin-1-ylmethyl)aniline
SMILESCN(CN1CCNCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFN3/c1-16(9-17-6-4-15-5-7-17)10-2-3-12(14)11(13)8-10/h2-3,8,15H,4-7,9H2,1H3
InChIKeyZVRMPQDKBJGICO-UHFFFAOYSA-N
MW257.74 g/mol
LogP1.78
Rot. Bonds3

About 3-chloro-4-fluoro-N-methyl-N-(piperazin-1-ylmethyl)aniline

3-chloro-4-fluoro-N-methyl-N-(piperazin-1-ylmethyl)aniline (PubChem CID 115229905) has the molecular formula C12H17ClFN3 and a molecular weight of 257.74 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-methyl-N-(piperazin-1-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-methyl-N-(piperazin-1-ylmethyl)aniline
PubChem CID115229905
Molecular FormulaC12H17ClFN3
Molecular Weight257.74 g/mol
Exact Mass257.11
IUPAC Name3-chloro-4-fluoro-N-methyl-N-(piperazin-1-ylmethyl)aniline
SMILESCN(CN1CCNCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFN3/c1-16(9-17-6-4-15-5-7-17)10-2-3-12(14)11(13)8-10/h2-3,8,15H,4-7,9H2,1H3
InChIKeyZVRMPQDKBJGICO-UHFFFAOYSA-N
XLogP1.78
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-fluoro-N-methyl-N-(piperazin-1-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-methyl-N-(piperazin-1-ylmethyl)aniline
CID 115229855
1-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 19618115
N-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline
CID 115261751
4-ethoxy-N,3-dimethyl-N-(piperazin-1-ylmethyl)aniline
CID 115229889
5-chloro-N-methyl-N-(piperazin-1-ylmethyl)thiophen-2-amine
CID 115229873
1-[1-(3-chloro-4-fluorophenyl)ethyl]piperazine
CID 61057488
3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline
CID 115230323
1-(4-fluoro-3-methylphenyl)-N-methyl-N-(piperazin-1-ylmethyl)methanamine
CID 115230062
1-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpiperazine
CID 81154666
1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane
CID 82482788
3-chloro-4-fluoroaniline;1-prop-2-enylpiperazine
CID 69484133
1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one
CID 96667810

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-methyl-N-(piperazin-1-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-fluoro-N-methyl-N-(piperazin-1-ylmethyl)aniline (CID 115229905) is 3-chloro-4-fluoro-N-methyl-N-(piperazin-1-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-methyl-N-(piperazin-1-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-methyl-N-(piperazin-1-ylmethyl)aniline is CN(CN1CCNCC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-methyl-N-(piperazin-1-ylmethyl)aniline?
The InChIKey is ZVRMPQDKBJGICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3/c1-16(9-17-6-4-15-5-7-17)10-2-3-12(14)11(13)8-10/h2-3,8,15H,4-7,9H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-methyl-N-(piperazin-1-ylmethyl)aniline?
3-chloro-4-fluoro-N-methyl-N-(piperazin-1-ylmethyl)aniline has a molecular weight of 257.74 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-methyl-N-(piperazin-1-ylmethyl)aniline is sourced from PubChem (CID 115229905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).