acetic acid;1-[(4-tert-butylphenyl)methyl]piperidine;trifluoromethylbenzene

C25H34F3NO2 — CID 143215901

IUPACacetic acid;1-[(4-tert-butylphenyl)methyl]piperidine;trifluoromethylbenzene
SMILESCC(=O)O.CC(C)(C)c1ccc(CN2CCCCC2)cc1.FC(F)(F)c1ccccc1
InChIInChI=1S/C16H25N.C7H5F3.C2H4O2/c1-16(2,3)15-9-7-14(8-10-15)13-17-11-5-4-6-12-17;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h7-10H,4-6,11-13H2,1-3H3;1-5H;1H3,(H,3,4)
InChIKeyTYUCOWOBGUMWQN-UHFFFAOYSA-N
MW437.55 g/mol
LogP6.77
Rot. Bonds2

About acetic acid;1-[(4-tert-butylphenyl)methyl]piperidine;trifluoromethylbenzene

acetic acid;1-[(4-tert-butylphenyl)methyl]piperidine;trifluoromethylbenzene (PubChem CID 143215901) has the molecular formula C25H34F3NO2 and a molecular weight of 437.55 g/mol. Its IUPAC name is acetic acid;1-[(4-tert-butylphenyl)methyl]piperidine;trifluoromethylbenzene.

Molecular Properties

Compound Nameacetic acid;1-[(4-tert-butylphenyl)methyl]piperidine;trifluoromethylbenzene
PubChem CID143215901
Molecular FormulaC25H34F3NO2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Nameacetic acid;1-[(4-tert-butylphenyl)methyl]piperidine;trifluoromethylbenzene
SMILESCC(=O)O.CC(C)(C)c1ccc(CN2CCCCC2)cc1.FC(F)(F)c1ccccc1
InChIInChI=1S/C16H25N.C7H5F3.C2H4O2/c1-16(2,3)15-9-7-14(8-10-15)13-17-11-5-4-6-12-17;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h7-10H,4-6,11-13H2,1-3H3;1-5H;1H3,(H,3,4)
InChIKeyTYUCOWOBGUMWQN-UHFFFAOYSA-N
XLogP6.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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
N-[[2-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534702
N-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534722
1-benzyl-N-[[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534742
N',N'-dimethyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 44536151
2-methyl-N-[[3-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid
CID 44534732
N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534738
N'-benzyl-N'-[(4-propan-2-ylphenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796750
N',N'-bis[(4-propan-2-ylphenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796752
N',N'-bis[(4-propan-2-ylphenyl)methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796779
N'-benzyl-N'-[(4-propan-2-ylphenyl)methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796788

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[(4-tert-butylphenyl)methyl]piperidine;trifluoromethylbenzene?
The IUPAC name of acetic acid;1-[(4-tert-butylphenyl)methyl]piperidine;trifluoromethylbenzene (CID 143215901) is acetic acid;1-[(4-tert-butylphenyl)methyl]piperidine;trifluoromethylbenzene.
What is the SMILES notation for acetic acid;1-[(4-tert-butylphenyl)methyl]piperidine;trifluoromethylbenzene?
The canonical SMILES for acetic acid;1-[(4-tert-butylphenyl)methyl]piperidine;trifluoromethylbenzene is CC(=O)O.CC(C)(C)c1ccc(CN2CCCCC2)cc1.FC(F)(F)c1ccccc1.
What is the InChIKey of acetic acid;1-[(4-tert-butylphenyl)methyl]piperidine;trifluoromethylbenzene?
The InChIKey is TYUCOWOBGUMWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N.C7H5F3.C2H4O2/c1-16(2,3)15-9-7-14(8-10-15)13-17-11-5-4-6-12-17;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h7-10H,4-6,11-13H2,1-3H3;1-5H;1H3,(H,3,4).
What are the key properties of acetic acid;1-[(4-tert-butylphenyl)methyl]piperidine;trifluoromethylbenzene?
acetic acid;1-[(4-tert-butylphenyl)methyl]piperidine;trifluoromethylbenzene has a molecular weight of 437.55 g/mol, XLogP of 6.77, 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-tert-butylphenyl)methyl]piperidine;trifluoromethylbenzene is sourced from PubChem (CID 143215901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).