1-(3-chloro-4-fluorophenyl)-N-methyl-1-piperazin-1-ylmethanamine

C12H17ClFN3 — CID 116954827

IUPAC1-(3-chloro-4-fluorophenyl)-N-methyl-1-piperazin-1-ylmethanamine
SMILESCNC(c1ccc(F)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C12H17ClFN3/c1-15-12(17-6-4-16-5-7-17)9-2-3-11(14)10(13)8-9/h2-3,8,12,15-16H,4-7H2,1H3
InChIKeyWPSQURGLZKAUNO-UHFFFAOYSA-N
MW257.74 g/mol
LogP1.60
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-N-methyl-1-piperazin-1-ylmethanamine

1-(3-chloro-4-fluorophenyl)-N-methyl-1-piperazin-1-ylmethanamine (PubChem CID 116954827) has the molecular formula C12H17ClFN3 and a molecular weight of 257.74 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-methyl-1-piperazin-1-ylmethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-methyl-1-piperazin-1-ylmethanamine
PubChem CID116954827
Molecular FormulaC12H17ClFN3
Molecular Weight257.74 g/mol
Exact Mass257.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-methyl-1-piperazin-1-ylmethanamine
SMILESCNC(c1ccc(F)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C12H17ClFN3/c1-15-12(17-6-4-16-5-7-17)9-2-3-11(14)10(13)8-9/h2-3,8,12,15-16H,4-7H2,1H3
InChIKeyWPSQURGLZKAUNO-UHFFFAOYSA-N
XLogP1.60
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3-chloro-4-fluorophenyl)ethyl]piperazine
CID 61057488
1-[(1S)-1-(3-chloro-4-fluorophenyl)propyl]piperazine
CID 96664875
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274950
1-[(1S)-1-(3-chloro-4-fluorophenyl)prop-2-enyl]piperazine
CID 171163445
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171274947
1-[(1R)-1-(3-chloro-4-fluorophenyl)butyl]piperazine;hydrochloride
CID 171168852
N-methyl-1-piperazin-1-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)methanamine
CID 116954775
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304375
N-methyl-1-(6-methylnaphthalen-2-yl)-1-piperazin-1-ylmethanamine
CID 116954863
1-(4-bromophenyl)-N-methyl-1-piperazin-1-ylmethanamine
CID 116954778
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-methylpentyl]piperazine
CID 171168893
1-[(1S)-1-(3-chloro-4-fluorophenyl)-2-cyclopropylethyl]piperazine
CID 171163456

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-methyl-1-piperazin-1-ylmethanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-methyl-1-piperazin-1-ylmethanamine (CID 116954827) is 1-(3-chloro-4-fluorophenyl)-N-methyl-1-piperazin-1-ylmethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-methyl-1-piperazin-1-ylmethanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-methyl-1-piperazin-1-ylmethanamine is CNC(c1ccc(F)c(Cl)c1)N1CCNCC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-methyl-1-piperazin-1-ylmethanamine?
The InChIKey is WPSQURGLZKAUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3/c1-15-12(17-6-4-16-5-7-17)9-2-3-11(14)10(13)8-9/h2-3,8,12,15-16H,4-7H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-methyl-1-piperazin-1-ylmethanamine?
1-(3-chloro-4-fluorophenyl)-N-methyl-1-piperazin-1-ylmethanamine has a molecular weight of 257.74 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-methyl-1-piperazin-1-ylmethanamine is sourced from PubChem (CID 116954827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).