[1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine

C13H19ClFN3 — CID 80504679

IUPAC[1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
SMILESCN1CCN(Cc2ccc(Cl)c(F)c2)C(CN)C1
InChIInChI=1S/C13H19ClFN3/c1-17-4-5-18(11(7-16)9-17)8-10-2-3-12(14)13(15)6-10/h2-3,6,11H,4-5,7-9,16H2,1H3
InChIKeyAQFFQEAXTXMCEL-UHFFFAOYSA-N
MW271.77 g/mol
LogP1.55
Rot. Bonds3

About [1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine

[1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine (PubChem CID 80504679) has the molecular formula C13H19ClFN3 and a molecular weight of 271.77 g/mol. Its IUPAC name is [1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine.

Molecular Properties

Compound Name[1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
PubChem CID80504679
Molecular FormulaC13H19ClFN3
Molecular Weight271.77 g/mol
Exact Mass271.13
IUPAC Name[1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
SMILESCN1CCN(Cc2ccc(Cl)c(F)c2)C(CN)C1
InChIInChI=1S/C13H19ClFN3/c1-17-4-5-18(11(7-16)9-17)8-10-2-3-12(14)13(15)6-10/h2-3,6,11H,4-5,7-9,16H2,1H3
InChIKeyAQFFQEAXTXMCEL-UHFFFAOYSA-N
XLogP1.55
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(4-bromo-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
CID 81436014
[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 115311652
[4-methyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]methanamine
CID 80505367
4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol
CID 80505171
[4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanamine
CID 80504637
[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
CID 80506940
[1-(2,3-dihydro-1H-inden-5-ylmethyl)-4-methylpiperazin-2-yl]methanamine
CID 80506903
[4-methyl-1-[(2-methylquinolin-6-yl)methyl]piperazin-2-yl]methanamine
CID 105379017
[2-[(4-chloro-3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanamine
CID 107881906
3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile
CID 80505133
methyl 4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzoate
CID 80505658
[4-methyl-1-(quinolin-6-ylmethyl)piperazin-2-yl]methanamine
CID 80504294

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine?
The IUPAC name of [1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine (CID 80504679) is [1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine.
What is the SMILES notation for [1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine?
The canonical SMILES for [1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine is CN1CCN(Cc2ccc(Cl)c(F)c2)C(CN)C1.
What is the InChIKey of [1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine?
The InChIKey is AQFFQEAXTXMCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3/c1-17-4-5-18(11(7-16)9-17)8-10-2-3-12(14)13(15)6-10/h2-3,6,11H,4-5,7-9,16H2,1H3.
What are the key properties of [1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine?
[1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine has a molecular weight of 271.77 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine is sourced from PubChem (CID 80504679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).