(2R)-1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazine

C13H16ClF3N2O — CID 95212131

IUPAC(2R)-1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazine
SMILESC[C@@H]1CNCCN1Cc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C13H16ClF3N2O/c1-9-7-18-4-5-19(9)8-10-2-3-12(11(14)6-10)20-13(15,16)17/h2-3,6,9,18H,4-5,7-8H2,1H3/t9-/m1/s1
InChIKeyQKXBYOZSTDWNOD-SECBINFHSA-N
MW308.73 g/mol
LogP3.03
Rot. Bonds3

About (2R)-1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazine

(2R)-1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazine (PubChem CID 95212131) has the molecular formula C13H16ClF3N2O and a molecular weight of 308.73 g/mol. Its IUPAC name is (2R)-1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazine.

Molecular Properties

Compound Name(2R)-1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazine
PubChem CID95212131
Molecular FormulaC13H16ClF3N2O
Molecular Weight308.73 g/mol
Exact Mass308.09
IUPAC Name(2R)-1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazine
SMILESC[C@@H]1CNCCN1Cc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C13H16ClF3N2O/c1-9-7-18-4-5-19(9)8-10-2-3-12(11(14)6-10)20-13(15,16)17/h2-3,6,9,18H,4-5,7-8H2,1H3/t9-/m1/s1
InChIKeyQKXBYOZSTDWNOD-SECBINFHSA-N
XLogP3.03
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpiperazine
CID 82299031
(2S)-1-[(3-chloro-4-methylphenyl)methyl]-2-methylpiperazine;hydrochloride
CID 120839112
(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine
CID 95656909
2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 50999929
(2S)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylpiperazine
CID 82755517
1-[(4-iodophenyl)methyl]-2-methylpiperazine;hydrochloride
CID 119916408
(2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine
CID 82705581
(2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine
CID 120839203
(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpiperazine
CID 95656913
4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
CID 135156370
(2R)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methylpiperazine
CID 126435859
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane
CID 82303795

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazine?
The IUPAC name of (2R)-1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazine (CID 95212131) is (2R)-1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazine.
What is the SMILES notation for (2R)-1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazine?
The canonical SMILES for (2R)-1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazine is C[C@@H]1CNCCN1Cc1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of (2R)-1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazine?
The InChIKey is QKXBYOZSTDWNOD-SECBINFHSA-N. The full InChI is InChI=1S/C13H16ClF3N2O/c1-9-7-18-4-5-19(9)8-10-2-3-12(11(14)6-10)20-13(15,16)17/h2-3,6,9,18H,4-5,7-8H2,1H3/t9-/m1/s1.
What are the key properties of (2R)-1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazine?
(2R)-1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazine has a molecular weight of 308.73 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazine is sourced from PubChem (CID 95212131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).