acetic acid;1-(1-cyclopropyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene

C23H30F3NO2 — CID 143215706

IUPACacetic acid;1-(1-cyclopropyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene
SMILESC=C(C)C#CC(C1CC1)N1CCCCC1.CC(=O)O.FC(F)(F)c1ccccc1
InChIInChI=1S/C14H21N.C7H5F3.C2H4O2/c1-12(2)6-9-14(13-7-8-13)15-10-4-3-5-11-15;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h13-14H,1,3-5,7-8,10-11H2,2H3;1-5H;1H3,(H,3,4)
InChIKeyQTVJKNOABOHZEB-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.63
Rot. Bonds2

About acetic acid;1-(1-cyclopropyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene

acetic acid;1-(1-cyclopropyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene (PubChem CID 143215706) has the molecular formula C23H30F3NO2 and a molecular weight of 409.49 g/mol. Its IUPAC name is acetic acid;1-(1-cyclopropyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene.

Molecular Properties

Compound Nameacetic acid;1-(1-cyclopropyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene
PubChem CID143215706
Molecular FormulaC23H30F3NO2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Nameacetic acid;1-(1-cyclopropyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene
SMILESC=C(C)C#CC(C1CC1)N1CCCCC1.CC(=O)O.FC(F)(F)c1ccccc1
InChIInChI=1S/C14H21N.C7H5F3.C2H4O2/c1-12(2)6-9-14(13-7-8-13)15-10-4-3-5-11-15;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h13-14H,1,3-5,7-8,10-11H2,2H3;1-5H;1H3,(H,3,4)
InChIKeyQTVJKNOABOHZEB-UHFFFAOYSA-N
XLogP5.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.63
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-[1-cyclohexyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine
CID 132605790
2-methylprop-2-enoic acid;trifluoromethylbenzene
CID 175145896
2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201210
2-[(2S,4R)-1-[(2S)-5-methyl-1-(oxan-4-yl)hex-5-en-3-yn-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 24780864
1-phenyl-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-one
CID 59226926
1-[1-(2,2-difluoro-2-phenylethyl)piperidin-4-yl]ethanone
CID 116789445
2-[(2S,3R)-4,4-difluoro-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 59145990
6-[(1S)-4-methyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-4-en-2-ynyl]quinoline
CID 173124716
2-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 82085380
4-[N-methyl-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 146380644
2-phenyl-5-pyrrolidin-1-ylhex-3-yn-2-ol
CID 21225055
ethane;methylcyclopentane;trifluoromethylbenzene
CID 143867816

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(1-cyclopropyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene?
The IUPAC name of acetic acid;1-(1-cyclopropyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene (CID 143215706) is acetic acid;1-(1-cyclopropyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene.
What is the SMILES notation for acetic acid;1-(1-cyclopropyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene?
The canonical SMILES for acetic acid;1-(1-cyclopropyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene is C=C(C)C#CC(C1CC1)N1CCCCC1.CC(=O)O.FC(F)(F)c1ccccc1.
What is the InChIKey of acetic acid;1-(1-cyclopropyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene?
The InChIKey is QTVJKNOABOHZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N.C7H5F3.C2H4O2/c1-12(2)6-9-14(13-7-8-13)15-10-4-3-5-11-15;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h13-14H,1,3-5,7-8,10-11H2,2H3;1-5H;1H3,(H,3,4).
What are the key properties of acetic acid;1-(1-cyclopropyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene?
acetic acid;1-(1-cyclopropyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene has a molecular weight of 409.49 g/mol, XLogP of 5.63, 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-cyclopropyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene is sourced from PubChem (CID 143215706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).