acetic acid;1-(cyclohexylmethyl)piperidine;trifluoromethylbenzene

C21H32F3NO2 — CID 143215846

IUPACacetic acid;1-(cyclohexylmethyl)piperidine;trifluoromethylbenzene
SMILESC1CCC(CN2CCCCC2)CC1.CC(=O)O.FC(F)(F)c1ccccc1
InChIInChI=1S/C12H23N.C7H5F3.C2H4O2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h12H,1-11H2;1-5H;1H3,(H,3,4)
InChIKeyISXAMAQNZRDBSI-UHFFFAOYSA-N
MW387.49 g/mol
LogP5.85
Rot. Bonds2

About acetic acid;1-(cyclohexylmethyl)piperidine;trifluoromethylbenzene

acetic acid;1-(cyclohexylmethyl)piperidine;trifluoromethylbenzene (PubChem CID 143215846) has the molecular formula C21H32F3NO2 and a molecular weight of 387.49 g/mol. Its IUPAC name is acetic acid;1-(cyclohexylmethyl)piperidine;trifluoromethylbenzene.

Molecular Properties

Compound Nameacetic acid;1-(cyclohexylmethyl)piperidine;trifluoromethylbenzene
PubChem CID143215846
Molecular FormulaC21H32F3NO2
Molecular Weight387.49 g/mol
Exact Mass387.24
IUPAC Nameacetic acid;1-(cyclohexylmethyl)piperidine;trifluoromethylbenzene
SMILESC1CCC(CN2CCCCC2)CC1.CC(=O)O.FC(F)(F)c1ccccc1
InChIInChI=1S/C12H23N.C7H5F3.C2H4O2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h12H,1-11H2;1-5H;1H3,(H,3,4)
InChIKeyISXAMAQNZRDBSI-UHFFFAOYSA-N
XLogP5.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Piperidine, 1-propyl-3-(3-(trifluoromethyl)phenyl)-, ethanedioate (1:1)
CID 3053802
Piperidine, 1-(4,4-bis(4-fluorophenyl)-3-butenyl)-, (Z)-2-butenedioate (1:1)
CID 6445925
2-[4-[2-[2-(Trifluoromethyl)phenyl]ethyl]piperidin-1-yl]acetic acid
CID 75371976
1, N,N'-bis(3-aminopropyl)-N,N'-bis(3-phenylpropyl)-, tetrakis(trifluoroacetate)
CID 389636
4-Phenylpiperidine;2,2,2-trifluoroacetic acid
CID 11311890
2-[4-[Bis(4-fluorophenyl)methyl]piperidin-1-yl]acetic acid
CID 19992291
2-[3,3-Bis(3-fluorophenyl)propyl-methylamino]acetic acid
CID 21019838
2-[Methyl-[3-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetic acid
CID 21019876
1-(2,2-Diphenylethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 22182392
2-[3-[Phenyl-[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
CID 42641543
2-(3-(Phenyl(4-(trifluoromethyl)-phenyl)methyl)piperidin-1-yl)acetic acid
CID 42641648
2-[4-[Phenyl-[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
CID 42641650

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(cyclohexylmethyl)piperidine;trifluoromethylbenzene?
The IUPAC name of acetic acid;1-(cyclohexylmethyl)piperidine;trifluoromethylbenzene (CID 143215846) is acetic acid;1-(cyclohexylmethyl)piperidine;trifluoromethylbenzene.
What is the SMILES notation for acetic acid;1-(cyclohexylmethyl)piperidine;trifluoromethylbenzene?
The canonical SMILES for acetic acid;1-(cyclohexylmethyl)piperidine;trifluoromethylbenzene is C1CCC(CN2CCCCC2)CC1.CC(=O)O.FC(F)(F)c1ccccc1.
What is the InChIKey of acetic acid;1-(cyclohexylmethyl)piperidine;trifluoromethylbenzene?
The InChIKey is ISXAMAQNZRDBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N.C7H5F3.C2H4O2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h12H,1-11H2;1-5H;1H3,(H,3,4).
What are the key properties of acetic acid;1-(cyclohexylmethyl)piperidine;trifluoromethylbenzene?
acetic acid;1-(cyclohexylmethyl)piperidine;trifluoromethylbenzene has a molecular weight of 387.49 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(cyclohexylmethyl)piperidine;trifluoromethylbenzene is sourced from PubChem (CID 143215846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).