acetic acid;1-[2-[2,5-bis(trifluoromethyl)phenyl]pentyl]piperidine;trifluoromethylbenzene

C27H32F9NO2 — CID 143215885

IUPACacetic acid;1-[2-[2,5-bis(trifluoromethyl)phenyl]pentyl]piperidine;trifluoromethylbenzene
SMILESCC(=O)O.CCCC(CN1CCCCC1)c1cc(C(F)(F)F)ccc1C(F)(F)F.FC(F)(F)c1ccccc1
InChIInChI=1S/C18H23F6N.C7H5F3.C2H4O2/c1-2-6-13(12-25-9-4-3-5-10-25)15-11-14(17(19,20)21)7-8-16(15)18(22,23)24;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h7-8,11,13H,2-6,9-10,12H2,1H3;1-5H;1H3,(H,3,4)
InChIKeyOVHQZCGYNQSWMV-UHFFFAOYSA-N
MW573.54 g/mol
LogP8.89
Rot. Bonds5

About acetic acid;1-[2-[2,5-bis(trifluoromethyl)phenyl]pentyl]piperidine;trifluoromethylbenzene

acetic acid;1-[2-[2,5-bis(trifluoromethyl)phenyl]pentyl]piperidine;trifluoromethylbenzene (PubChem CID 143215885) has the molecular formula C27H32F9NO2 and a molecular weight of 573.54 g/mol. Its IUPAC name is acetic acid;1-[2-[2,5-bis(trifluoromethyl)phenyl]pentyl]piperidine;trifluoromethylbenzene.

Molecular Properties

Compound Nameacetic acid;1-[2-[2,5-bis(trifluoromethyl)phenyl]pentyl]piperidine;trifluoromethylbenzene
PubChem CID143215885
Molecular FormulaC27H32F9NO2
Molecular Weight573.54 g/mol
Exact Mass573.23
IUPAC Nameacetic acid;1-[2-[2,5-bis(trifluoromethyl)phenyl]pentyl]piperidine;trifluoromethylbenzene
SMILESCC(=O)O.CCCC(CN1CCCCC1)c1cc(C(F)(F)F)ccc1C(F)(F)F.FC(F)(F)c1ccccc1
InChIInChI=1S/C18H23F6N.C7H5F3.C2H4O2/c1-2-6-13(12-25-9-4-3-5-10-25)15-11-14(17(19,20)21)7-8-16(15)18(22,23)24;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h7-8,11,13H,2-6,9-10,12H2,1H3;1-5H;1H3,(H,3,4)
InChIKeyOVHQZCGYNQSWMV-UHFFFAOYSA-N
XLogP8.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.54
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Piperidine, 4-(1-naphthalenyl)-, 2,2,2-trifluoroacetate (1:1)
CID 57404445
4-(5,6,7,8-Tetrahydronaphthalen-1-yl)piperidine;2,2,2-trifluoroacetic acid
CID 57404446
Piperidine, 1-propyl-3-(3-(trifluoromethyl)phenyl)-, ethanedioate (1:1)
CID 3053802
Indene-3-ethylamine, N,N-diethyl-2-(p-trifluoromethyl)benzyl-, oxalate (1:1)
CID 204450
2-[4-[2-[2-(Trifluoromethyl)phenyl]ethyl]piperidin-1-yl]acetic acid
CID 75371976
2-[[1-(4-Fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid
CID 9865821
1-[2-[4-ethyl-3-(2-methylpropyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
CID 17933840
2-[[7-Fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid
CID 18477109
4-[4-[5-(Trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]piperidin-1-yl]butan-2-one
CID 20371535
4-[4-[5-(Trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidin-1-yl]butan-2-one
CID 20371548
2-[Methyl-[3-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetic acid
CID 21019876
2-[[(1R,2S)-1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid
CID 22084175

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[2-[2,5-bis(trifluoromethyl)phenyl]pentyl]piperidine;trifluoromethylbenzene?
The IUPAC name of acetic acid;1-[2-[2,5-bis(trifluoromethyl)phenyl]pentyl]piperidine;trifluoromethylbenzene (CID 143215885) is acetic acid;1-[2-[2,5-bis(trifluoromethyl)phenyl]pentyl]piperidine;trifluoromethylbenzene.
What is the SMILES notation for acetic acid;1-[2-[2,5-bis(trifluoromethyl)phenyl]pentyl]piperidine;trifluoromethylbenzene?
The canonical SMILES for acetic acid;1-[2-[2,5-bis(trifluoromethyl)phenyl]pentyl]piperidine;trifluoromethylbenzene is CC(=O)O.CCCC(CN1CCCCC1)c1cc(C(F)(F)F)ccc1C(F)(F)F.FC(F)(F)c1ccccc1.
What is the InChIKey of acetic acid;1-[2-[2,5-bis(trifluoromethyl)phenyl]pentyl]piperidine;trifluoromethylbenzene?
The InChIKey is OVHQZCGYNQSWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F6N.C7H5F3.C2H4O2/c1-2-6-13(12-25-9-4-3-5-10-25)15-11-14(17(19,20)21)7-8-16(15)18(22,23)24;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h7-8,11,13H,2-6,9-10,12H2,1H3;1-5H;1H3,(H,3,4).
What are the key properties of acetic acid;1-[2-[2,5-bis(trifluoromethyl)phenyl]pentyl]piperidine;trifluoromethylbenzene?
acetic acid;1-[2-[2,5-bis(trifluoromethyl)phenyl]pentyl]piperidine;trifluoromethylbenzene has a molecular weight of 573.54 g/mol, XLogP of 8.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[2-[2,5-bis(trifluoromethyl)phenyl]pentyl]piperidine;trifluoromethylbenzene is sourced from PubChem (CID 143215885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).