1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine

C21H24ClF3N2O — CID 42867935

IUPAC1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine
SMILESCN1CCN(CCC(Oc2ccc(Cl)cc2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H24ClF3N2O/c1-26-11-13-27(14-12-26)10-9-20(28-19-7-5-18(22)6-8-19)16-3-2-4-17(15-16)21(23,24)25/h2-8,15,20H,9-14H2,1H3
InChIKeyLHPMVJOJCACQHE-UHFFFAOYSA-N
MW412.88 g/mol
LogP5.12
Rot. Bonds6

About 1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine

1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine (PubChem CID 42867935) has the molecular formula C21H24ClF3N2O and a molecular weight of 412.88 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine
PubChem CID42867935
Molecular FormulaC21H24ClF3N2O
Molecular Weight412.88 g/mol
Exact Mass412.15
IUPAC Name1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine
SMILESCN1CCN(CCC(Oc2ccc(Cl)cc2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H24ClF3N2O/c1-26-11-13-27(14-12-26)10-9-20(28-19-7-5-18(22)6-8-19)16-3-2-4-17(15-16)21(23,24)25/h2-8,15,20H,9-14H2,1H3
InChIKeyLHPMVJOJCACQHE-UHFFFAOYSA-N
XLogP5.12
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate
CID 139975867
4-[3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl]morpholine
CID 42867737
N,N-dimethyl-3-[3-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]propoxy]aniline
CID 42867932
1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine
CID 92998656
1-[3-(3-chlorophenyl)-3-(2-propan-2-ylphenoxy)propyl]-4-methylpiperazine
CID 42867979
1-[(3S)-3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine
CID 93000853
4-[3-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile
CID 139975950
1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-4-pyridin-2-ylpiperazine
CID 11797416
8-[3-(3,5-difluorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 139975846
1-[3-(3-chlorophenoxy)-3-phenylpropyl]piperidine
CID 71384087
8-[3-(2,6-difluorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 139975845
2-(4-chlorophenoxy)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 115766334

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine?
The IUPAC name of 1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine (CID 42867935) is 1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine is CN1CCN(CCC(Oc2ccc(Cl)cc2)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine?
The InChIKey is LHPMVJOJCACQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N2O/c1-26-11-13-27(14-12-26)10-9-20(28-19-7-5-18(22)6-8-19)16-3-2-4-17(15-16)21(23,24)25/h2-8,15,20H,9-14H2,1H3.
What are the key properties of 1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine?
1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine has a molecular weight of 412.88 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine is sourced from PubChem (CID 42867935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).