1-[(2-chloro-4-fluorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride

C17H26Cl2FN3 — CID 120898489

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride
SMILESCC1(CN2CCN(Cc3ccc(F)cc3Cl)CC2)CCNC1.Cl
InChIInChI=1S/C17H25ClFN3.ClH/c1-17(4-5-20-12-17)13-22-8-6-21(7-9-22)11-14-2-3-15(19)10-16(14)18;/h2-3,10,20H,4-9,11-13H2,1H3;1H
InChIKeyVPLUWWPBYVSVPN-UHFFFAOYSA-N
MW362.32 g/mol
LogP3.02
Rot. Bonds4

About 1-[(2-chloro-4-fluorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride

1-[(2-chloro-4-fluorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride (PubChem CID 120898489) has the molecular formula C17H26Cl2FN3 and a molecular weight of 362.32 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride
PubChem CID120898489
Molecular FormulaC17H26Cl2FN3
Molecular Weight362.32 g/mol
Exact Mass361.15
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride
SMILESCC1(CN2CCN(Cc3ccc(F)cc3Cl)CC2)CCNC1.Cl
InChIInChI=1S/C17H25ClFN3.ClH/c1-17(4-5-20-12-17)13-22-8-6-21(7-9-22)11-14-2-3-15(19)10-16(14)18;/h2-3,10,20H,4-9,11-13H2,1H3;1H
InChIKeyVPLUWWPBYVSVPN-UHFFFAOYSA-N
XLogP3.02
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride (CID 120898489) is 1-[(2-chloro-4-fluorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride is CC1(CN2CCN(Cc3ccc(F)cc3Cl)CC2)CCNC1.Cl.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride?
The InChIKey is VPLUWWPBYVSVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFN3.ClH/c1-17(4-5-20-12-17)13-22-8-6-21(7-9-22)11-14-2-3-15(19)10-16(14)18;/h2-3,10,20H,4-9,11-13H2,1H3;1H.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride?
1-[(2-chloro-4-fluorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride has a molecular weight of 362.32 g/mol, XLogP of 3.02, 4 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-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 120898489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).