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

C13H19ClFN3 — CID 80506940

IUPAC[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
SMILESCN1CCN(Cc2ccc(F)cc2Cl)C(CN)C1
InChIInChI=1S/C13H19ClFN3/c1-17-4-5-18(12(7-16)9-17)8-10-2-3-11(15)6-13(10)14/h2-3,6,12H,4-5,7-9,16H2,1H3
InChIKeyCXDYAHZGEWFCBT-UHFFFAOYSA-N
MW271.77 g/mol
LogP1.55
Rot. Bonds3

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

[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine (PubChem CID 80506940) has the molecular formula C13H19ClFN3 and a molecular weight of 271.77 g/mol. Its IUPAC name is [1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine.

Molecular Properties

Compound Name[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
PubChem CID80506940
Molecular FormulaC13H19ClFN3
Molecular Weight271.77 g/mol
Exact Mass271.13
IUPAC Name[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
SMILESCN1CCN(Cc2ccc(F)cc2Cl)C(CN)C1
InChIInChI=1S/C13H19ClFN3/c1-17-4-5-18(12(7-16)9-17)8-10-2-3-11(15)6-13(10)14/h2-3,6,12H,4-5,7-9,16H2,1H3
InChIKeyCXDYAHZGEWFCBT-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-[(2-bromo-5-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
CID 80507086
[1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
CID 80504679
[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 54989344
2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol
CID 80505653
[4-methyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]methanamine
CID 80505367
2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]-3-chlorophenol
CID 113277028
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-[(4-bromo-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
CID 81436014
(1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155910785
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 120966357
[1-[(5-ethylfuran-2-yl)methyl]-4-methylpiperazin-2-yl]methanamine
CID 80504615

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine?
The IUPAC name of [1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine (CID 80506940) is [1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine.
What is the SMILES notation for [1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine?
The canonical SMILES for [1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine is CN1CCN(Cc2ccc(F)cc2Cl)C(CN)C1.
What is the InChIKey of [1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine?
The InChIKey is CXDYAHZGEWFCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3/c1-17-4-5-18(12(7-16)9-17)8-10-2-3-11(15)6-13(10)14/h2-3,6,12H,4-5,7-9,16H2,1H3.
What are the key properties of [1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine?
[1-[(2-chloro-4-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-[(2-chloro-4-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine is sourced from PubChem (CID 80506940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).