acetic acid;1-[4-methyl-1-[2-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine;trifluoromethylbenzene

C27H29F6NO2 — CID 143215699

IUPACacetic acid;1-[4-methyl-1-[2-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine;trifluoromethylbenzene
SMILESC=C(C)C#CC(c1ccccc1C(F)(F)F)N1CCCCC1.CC(=O)O.FC(F)(F)c1ccccc1
InChIInChI=1S/C18H20F3N.C7H5F3.C2H4O2/c1-14(2)10-11-17(22-12-6-3-7-13-22)15-8-4-5-9-16(15)18(19,20)21;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)
InChIKeyBTFMTWMZFVOQEB-UHFFFAOYSA-N
MW513.52 g/mol
LogP7.61
Rot. Bonds2

About acetic acid;1-[4-methyl-1-[2-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine;trifluoromethylbenzene

acetic acid;1-[4-methyl-1-[2-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine;trifluoromethylbenzene (PubChem CID 143215699) has the molecular formula C27H29F6NO2 and a molecular weight of 513.52 g/mol. Its IUPAC name is acetic acid;1-[4-methyl-1-[2-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine;trifluoromethylbenzene.

Molecular Properties

Compound Nameacetic acid;1-[4-methyl-1-[2-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine;trifluoromethylbenzene
PubChem CID143215699
Molecular FormulaC27H29F6NO2
Molecular Weight513.52 g/mol
Exact Mass513.21
IUPAC Nameacetic acid;1-[4-methyl-1-[2-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine;trifluoromethylbenzene
SMILESC=C(C)C#CC(c1ccccc1C(F)(F)F)N1CCCCC1.CC(=O)O.FC(F)(F)c1ccccc1
InChIInChI=1S/C18H20F3N.C7H5F3.C2H4O2/c1-14(2)10-11-17(22-12-6-3-7-13-22)15-8-4-5-9-16(15)18(19,20)21;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)
InChIKeyBTFMTWMZFVOQEB-UHFFFAOYSA-N
XLogP7.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 57.61
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

1-(2-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948901
1-(4-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948905
(1S,6R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-(3,4,5-trifluorophenyl)cyclohex-3-en-1-amine;2,2,2-trifluoroacetic acid
CID 49797173
1-[(2-Fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 2874133
1,4-Bis[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17367203
1-Cyclohexyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366788
1-[(3-Methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366959
N-methyl-3-phenyl-N-prop-2-enyl-1-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine
CID 70679979
2-[(2R)-4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid
CID 25063650
2-[4-[4-Methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid
CID 57987339
(2Z)-2-[(2S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid
CID 57987341
2-[4-[[2,5-Bis(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid
CID 57987536

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[4-methyl-1-[2-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine;trifluoromethylbenzene?
The IUPAC name of acetic acid;1-[4-methyl-1-[2-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine;trifluoromethylbenzene (CID 143215699) is acetic acid;1-[4-methyl-1-[2-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine;trifluoromethylbenzene.
What is the SMILES notation for acetic acid;1-[4-methyl-1-[2-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine;trifluoromethylbenzene?
The canonical SMILES for acetic acid;1-[4-methyl-1-[2-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine;trifluoromethylbenzene is C=C(C)C#CC(c1ccccc1C(F)(F)F)N1CCCCC1.CC(=O)O.FC(F)(F)c1ccccc1.
What is the InChIKey of acetic acid;1-[4-methyl-1-[2-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine;trifluoromethylbenzene?
The InChIKey is BTFMTWMZFVOQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N.C7H5F3.C2H4O2/c1-14(2)10-11-17(22-12-6-3-7-13-22)15-8-4-5-9-16(15)18(19,20)21;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-[4-methyl-1-[2-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine;trifluoromethylbenzene?
acetic acid;1-[4-methyl-1-[2-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine;trifluoromethylbenzene has a molecular weight of 513.52 g/mol, XLogP of 7.61, 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-methyl-1-[2-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine;trifluoromethylbenzene is sourced from PubChem (CID 143215699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).