acetic acid;1-[(4-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene

C23H31ClF3NO2 — CID 143215674

IUPACacetic acid;1-[(4-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene
SMILESCC.CC(=O)O.Clc1ccc(CN2CCCCC2)cc1.FC(F)(F)c1ccccc1
InChIInChI=1S/C12H16ClN.C7H5F3.C2H4O2.C2H6/c13-12-6-4-11(5-7-12)10-14-8-2-1-3-9-14;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4;1-2/h4-7H,1-3,8-10H2;1-5H;1H3,(H,3,4);1-2H3
InChIKeyXPBIKQQEFLXEPR-UHFFFAOYSA-N
MW445.95 g/mol
LogP7.15
Rot. Bonds2

About acetic acid;1-[(4-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene

acetic acid;1-[(4-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene (PubChem CID 143215674) has the molecular formula C23H31ClF3NO2 and a molecular weight of 445.95 g/mol. Its IUPAC name is acetic acid;1-[(4-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene.

Molecular Properties

Compound Nameacetic acid;1-[(4-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene
PubChem CID143215674
Molecular FormulaC23H31ClF3NO2
Molecular Weight445.95 g/mol
Exact Mass445.20
IUPAC Nameacetic acid;1-[(4-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene
SMILESCC.CC(=O)O.Clc1ccc(CN2CCCCC2)cc1.FC(F)(F)c1ccccc1
InChIInChI=1S/C12H16ClN.C7H5F3.C2H4O2.C2H6/c13-12-6-4-11(5-7-12)10-14-8-2-1-3-9-14;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4;1-2/h4-7H,1-3,8-10H2;1-5H;1H3,(H,3,4);1-2H3
InChIKeyXPBIKQQEFLXEPR-UHFFFAOYSA-N
XLogP7.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Chlorobenzyl)-4-(3-methylbenzyl)piperazine oxalate
CID 2874471
N-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536484
N-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536498
N-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 70683317
1-[(4-Chlorophenyl)methyl]-4,4-difluoro-3-[2-(2-fluorophenyl)ethyl]piperidine
CID 134145321
1-[(4-Chlorophenyl)methyl]-4,4-difluoro-3-[2-(4-fluorophenyl)ethyl]piperidine
CID 134154411
1-[(4-Chlorophenyl)methyl]-4,4-difluoro-3-(2-phenylethyl)piperidine
CID 134155840
DE(Carboxymethoxy) cetirizine acetic acid
CID 25063264
N-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536482
1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536508
N-[(3-chlorophenyl)methyl]-1-(1-hexylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid
CID 44536522
N',N'-bis[(4-chlorophenyl)methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796760

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[(4-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene?
The IUPAC name of acetic acid;1-[(4-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene (CID 143215674) is acetic acid;1-[(4-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene.
What is the SMILES notation for acetic acid;1-[(4-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene?
The canonical SMILES for acetic acid;1-[(4-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene is CC.CC(=O)O.Clc1ccc(CN2CCCCC2)cc1.FC(F)(F)c1ccccc1.
What is the InChIKey of acetic acid;1-[(4-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene?
The InChIKey is XPBIKQQEFLXEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN.C7H5F3.C2H4O2.C2H6/c13-12-6-4-11(5-7-12)10-14-8-2-1-3-9-14;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4;1-2/h4-7H,1-3,8-10H2;1-5H;1H3,(H,3,4);1-2H3.
What are the key properties of acetic acid;1-[(4-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene?
acetic acid;1-[(4-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene has a molecular weight of 445.95 g/mol, XLogP of 7.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[(4-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene is sourced from PubChem (CID 143215674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).