acetic acid;1-[(2,6-dichlorophenyl)methyl]piperidine;trifluoromethylbenzene

C21H24Cl2F3NO2 — CID 143215668

IUPACacetic acid;1-[(2,6-dichlorophenyl)methyl]piperidine;trifluoromethylbenzene
SMILESCC(=O)O.Clc1cccc(Cl)c1CN1CCCCC1.FC(F)(F)c1ccccc1
InChIInChI=1S/C12H15Cl2N.C7H5F3.C2H4O2/c13-11-5-4-6-12(14)10(11)9-15-7-2-1-3-8-15;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h4-6H,1-3,7-9H2;1-5H;1H3,(H,3,4)
InChIKeyBSCRWXIHMWSMIQ-UHFFFAOYSA-N
MW450.33 g/mol
LogP6.78
Rot. Bonds2

About acetic acid;1-[(2,6-dichlorophenyl)methyl]piperidine;trifluoromethylbenzene

acetic acid;1-[(2,6-dichlorophenyl)methyl]piperidine;trifluoromethylbenzene (PubChem CID 143215668) has the molecular formula C21H24Cl2F3NO2 and a molecular weight of 450.33 g/mol. Its IUPAC name is acetic acid;1-[(2,6-dichlorophenyl)methyl]piperidine;trifluoromethylbenzene.

Molecular Properties

Compound Nameacetic acid;1-[(2,6-dichlorophenyl)methyl]piperidine;trifluoromethylbenzene
PubChem CID143215668
Molecular FormulaC21H24Cl2F3NO2
Molecular Weight450.33 g/mol
Exact Mass449.11
IUPAC Nameacetic acid;1-[(2,6-dichlorophenyl)methyl]piperidine;trifluoromethylbenzene
SMILESCC(=O)O.Clc1cccc(Cl)c1CN1CCCCC1.FC(F)(F)c1ccccc1
InChIInChI=1S/C12H15Cl2N.C7H5F3.C2H4O2/c13-11-5-4-6-12(14)10(11)9-15-7-2-1-3-8-15;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h4-6H,1-3,7-9H2;1-5H;1H3,(H,3,4)
InChIKeyBSCRWXIHMWSMIQ-UHFFFAOYSA-N
XLogP6.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.33
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-(2,6-dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid
CID 44536001
1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536508
N',N'-bis[(4-chlorophenyl)methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796760
N'-benzyl-N'-[(4-chlorophenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796762
N'-benzyl-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796792
N',N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796797
1-[(2,6-Dichlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45109716
6,8-dichloro-2,2-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium;2,2,2-trifluoroacetate
CID 12112513
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
CID 22386836
4-[1-[(2-Chlorophenyl)methyl]piperidin-4-yl]-4-fluorocyclohexa-2,5-diene-1-carboxylic acid
CID 67658596
3-[(2-Chloro-5-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 69816370
6,8-dichloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
CID 69887275

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[(2,6-dichlorophenyl)methyl]piperidine;trifluoromethylbenzene?
The IUPAC name of acetic acid;1-[(2,6-dichlorophenyl)methyl]piperidine;trifluoromethylbenzene (CID 143215668) is acetic acid;1-[(2,6-dichlorophenyl)methyl]piperidine;trifluoromethylbenzene.
What is the SMILES notation for acetic acid;1-[(2,6-dichlorophenyl)methyl]piperidine;trifluoromethylbenzene?
The canonical SMILES for acetic acid;1-[(2,6-dichlorophenyl)methyl]piperidine;trifluoromethylbenzene is CC(=O)O.Clc1cccc(Cl)c1CN1CCCCC1.FC(F)(F)c1ccccc1.
What is the InChIKey of acetic acid;1-[(2,6-dichlorophenyl)methyl]piperidine;trifluoromethylbenzene?
The InChIKey is BSCRWXIHMWSMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N.C7H5F3.C2H4O2/c13-11-5-4-6-12(14)10(11)9-15-7-2-1-3-8-15;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h4-6H,1-3,7-9H2;1-5H;1H3,(H,3,4).
What are the key properties of acetic acid;1-[(2,6-dichlorophenyl)methyl]piperidine;trifluoromethylbenzene?
acetic acid;1-[(2,6-dichlorophenyl)methyl]piperidine;trifluoromethylbenzene has a molecular weight of 450.33 g/mol, XLogP of 6.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[(2,6-dichlorophenyl)methyl]piperidine;trifluoromethylbenzene is sourced from PubChem (CID 143215668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).