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

C14H21ClFN3 — CID 80505448

IUPAC[1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine
SMILESCC(c1ccc(F)c(Cl)c1)N1CCN(C)CC1CN
InChIInChI=1S/C14H21ClFN3/c1-10(11-3-4-14(16)13(15)7-11)19-6-5-18(2)9-12(19)8-17/h3-4,7,10,12H,5-6,8-9,17H2,1-2H3
InChIKeyONBIEGXFYBMGFR-UHFFFAOYSA-N
MW285.79 g/mol
LogP2.11
Rot. Bonds3

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

[1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine (PubChem CID 80505448) has the molecular formula C14H21ClFN3 and a molecular weight of 285.79 g/mol. Its IUPAC name is [1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine.

Molecular Properties

Compound Name[1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine
PubChem CID80505448
Molecular FormulaC14H21ClFN3
Molecular Weight285.79 g/mol
Exact Mass285.14
IUPAC Name[1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine
SMILESCC(c1ccc(F)c(Cl)c1)N1CCN(C)CC1CN
InChIInChI=1S/C14H21ClFN3/c1-10(11-3-4-14(16)13(15)7-11)19-6-5-18(2)9-12(19)8-17/h3-4,7,10,12H,5-6,8-9,17H2,1-2H3
InChIKeyONBIEGXFYBMGFR-UHFFFAOYSA-N
XLogP2.11
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Norchlorcyclizine
CID 9340
1-(3-Chlorobenzyl)piperazine
CID 764727
Piperazine, 1-[(4-chlorophenyl)methyl]-, hydrochloride (1:1)
CID 20437422
1-[Bis(4-chlorophenyl)methyl]piperazine
CID 285510
Norchlorcyclizine, (-)-
CID 668697
1-(2-(2-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414719
1-(2-(3-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414720
1-(2-Chloro-6-fluoro-benzyl)-4-methyl-piperazine
CID 677773
4-(4-Fluorobenzylamino)-1-methylpiperidine
CID 2846645
[2-Amino-1-(2-Chlorophenyl)Ethyl]Dimethylamine
CID 3158580
4-Chlorobenzylpiperazine
CID 134826
1-((2-Chlorophenyl)methyl)piperazine
CID 580769

Frequently Asked Questions

What is the IUPAC name of [1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine?
The IUPAC name of [1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine (CID 80505448) is [1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine.
What is the SMILES notation for [1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine?
The canonical SMILES for [1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine is CC(c1ccc(F)c(Cl)c1)N1CCN(C)CC1CN.
What is the InChIKey of [1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine?
The InChIKey is ONBIEGXFYBMGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN3/c1-10(11-3-4-14(16)13(15)7-11)19-6-5-18(2)9-12(19)8-17/h3-4,7,10,12H,5-6,8-9,17H2,1-2H3.
What are the key properties of [1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine?
[1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine has a molecular weight of 285.79 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine is sourced from PubChem (CID 80505448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).