acetic acid;1-[1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]piperidine;trifluoromethylbenzene

C26H29ClF3NO2 — CID 143215872

IUPACacetic acid;1-[1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]piperidine;trifluoromethylbenzene
SMILESC=C(C)C#CC(c1ccccc1Cl)N1CCCCC1.CC(=O)O.FC(F)(F)c1ccccc1
InChIInChI=1S/C17H20ClN.C7H5F3.C2H4O2/c1-14(2)10-11-17(19-12-6-3-7-13-19)15-8-4-5-9-16(15)18;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h4-5,8-9,17H,1,3,6-7,12-13H2,2H3;1-5H;1H3,(H,3,4)
InChIKeyGOGVUDTVNSFZAL-UHFFFAOYSA-N
MW479.97 g/mol
LogP7.24
Rot. Bonds2

About acetic acid;1-[1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]piperidine;trifluoromethylbenzene

acetic acid;1-[1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]piperidine;trifluoromethylbenzene (PubChem CID 143215872) has the molecular formula C26H29ClF3NO2 and a molecular weight of 479.97 g/mol. Its IUPAC name is acetic acid;1-[1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]piperidine;trifluoromethylbenzene.

Molecular Properties

Compound Nameacetic acid;1-[1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]piperidine;trifluoromethylbenzene
PubChem CID143215872
Molecular FormulaC26H29ClF3NO2
Molecular Weight479.97 g/mol
Exact Mass479.18
IUPAC Nameacetic acid;1-[1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]piperidine;trifluoromethylbenzene
SMILESC=C(C)C#CC(c1ccccc1Cl)N1CCCCC1.CC(=O)O.FC(F)(F)c1ccccc1
InChIInChI=1S/C17H20ClN.C7H5F3.C2H4O2/c1-14(2)10-11-17(19-12-6-3-7-13-19)15-8-4-5-9-16(15)18;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h4-5,8-9,17H,1,3,6-7,12-13H2,2H3;1-5H;1H3,(H,3,4)
InChIKeyGOGVUDTVNSFZAL-UHFFFAOYSA-N
XLogP7.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.97
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536484
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
Clobenzorex, N-trifluoroacetyl
CID 580660
1-[1-(2-Chlorophenyl)-3-phenylprop-2-ynyl]piperidine
CID 66554384
4-[1-[(2-Chlorophenyl)methyl]piperidin-4-yl]-4-fluorocyclohexa-2,5-diene-1-carboxylic acid
CID 67658596
1-[2-(2-Chlorophenyl)-1-phenylethyl]piperazine;2,2,2-trifluoroacetic acid
CID 87836529
1-[2-(2-Chloro-6-fluorophenyl)-1-phenylethyl]piperazine;2,2,2-trifluoroacetic acid
CID 87836790
2-[(2R,4S)-1-[(1S)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 89292646
2-[(2R,4S)-1-[(1S)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid
CID 89305123
2-[(2R,4S)-1-[(1R)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 91244462
Acetic acid;1-[(2,6-dichlorophenyl)methyl]piperidine;trifluoromethylbenzene
CID 143215668

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]piperidine;trifluoromethylbenzene?
The IUPAC name of acetic acid;1-[1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]piperidine;trifluoromethylbenzene (CID 143215872) is acetic acid;1-[1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]piperidine;trifluoromethylbenzene.
What is the SMILES notation for acetic acid;1-[1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]piperidine;trifluoromethylbenzene?
The canonical SMILES for acetic acid;1-[1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]piperidine;trifluoromethylbenzene is C=C(C)C#CC(c1ccccc1Cl)N1CCCCC1.CC(=O)O.FC(F)(F)c1ccccc1.
What is the InChIKey of acetic acid;1-[1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]piperidine;trifluoromethylbenzene?
The InChIKey is GOGVUDTVNSFZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN.C7H5F3.C2H4O2/c1-14(2)10-11-17(19-12-6-3-7-13-19)15-8-4-5-9-16(15)18;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h4-5,8-9,17H,1,3,6-7,12-13H2,2H3;1-5H;1H3,(H,3,4).
What are the key properties of acetic acid;1-[1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]piperidine;trifluoromethylbenzene?
acetic acid;1-[1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]piperidine;trifluoromethylbenzene has a molecular weight of 479.97 g/mol, XLogP of 7.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]piperidine;trifluoromethylbenzene is sourced from PubChem (CID 143215872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).