(3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride

C12H16Cl3FN2 — CID 120845594

IUPAC(3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
SMILESC[C@@H]1CN(Cc2ccc(F)c(Cl)c2Cl)CCN1.Cl
InChIInChI=1S/C12H15Cl2FN2.ClH/c1-8-6-17(5-4-16-8)7-9-2-3-10(15)12(14)11(9)13;/h2-3,8,16H,4-7H2,1H3;1H/t8-;/m1./s1
InChIKeyZEMOTDOXLYDMPQ-DDWIOCJRSA-N
MW313.63 g/mol
LogP3.35
Rot. Bonds2

About (3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride

(3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride (PubChem CID 120845594) has the molecular formula C12H16Cl3FN2 and a molecular weight of 313.63 g/mol. Its IUPAC name is (3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
PubChem CID120845594
Molecular FormulaC12H16Cl3FN2
Molecular Weight313.63 g/mol
Exact Mass312.04
IUPAC Name(3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
SMILESC[C@@H]1CN(Cc2ccc(F)c(Cl)c2Cl)CCN1.Cl
InChIInChI=1S/C12H15Cl2FN2.ClH/c1-8-6-17(5-4-16-8)7-9-2-3-10(15)12(14)11(9)13;/h2-3,8,16H,4-7H2,1H3;1H/t8-;/m1./s1
InChIKeyZEMOTDOXLYDMPQ-DDWIOCJRSA-N
XLogP3.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.63
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 96916148
1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazine
CID 83811097
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 103885963
(3S)-1-[(4,5-dichlorothiophen-3-yl)methyl]-3-methylpiperazine;hydrochloride
CID 120845881
(3R)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120845639
(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975926
1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 120834339
(3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine
CID 103885703
1-[(2-fluoro-3-methylphenyl)methyl]-3-methylpiperazine
CID 83811096
(3S)-1-benzyl-3-methylpiperazine;hydrochloride
CID 52982949
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924261
(3S)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine
CID 120845888

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride?
The IUPAC name of (3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride (CID 120845594) is (3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride.
What is the SMILES notation for (3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride?
The canonical SMILES for (3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride is C[C@@H]1CN(Cc2ccc(F)c(Cl)c2Cl)CCN1.Cl.
What is the InChIKey of (3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride?
The InChIKey is ZEMOTDOXLYDMPQ-DDWIOCJRSA-N. The full InChI is InChI=1S/C12H15Cl2FN2.ClH/c1-8-6-17(5-4-16-8)7-9-2-3-10(15)12(14)11(9)13;/h2-3,8,16H,4-7H2,1H3;1H/t8-;/m1./s1.
What are the key properties of (3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride?
(3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride has a molecular weight of 313.63 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride is sourced from PubChem (CID 120845594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).