acetic acid;1-[[4-(trifluoromethyl)phenyl]methyl]piperidine

C15H20F3NO2 — CID 174644952

IUPACacetic acid;1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
SMILESCC(=O)O.FC(F)(F)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C13H16F3N.C2H4O2/c14-13(15,16)12-6-4-11(5-7-12)10-17-8-2-1-3-9-17;1-2(3)4/h4-7H,1-3,8-10H2;1H3,(H,3,4)
InChIKeyQEEJRNKCZMXHTJ-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.78
Rot. Bonds2

About acetic acid;1-[[4-(trifluoromethyl)phenyl]methyl]piperidine

acetic acid;1-[[4-(trifluoromethyl)phenyl]methyl]piperidine (PubChem CID 174644952) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is acetic acid;1-[[4-(trifluoromethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Nameacetic acid;1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
PubChem CID174644952
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Nameacetic acid;1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
SMILESCC(=O)O.FC(F)(F)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C13H16F3N.C2H4O2/c14-13(15,16)12-6-4-11(5-7-12)10-17-8-2-1-3-9-17;1-2(3)4/h4-7H,1-3,8-10H2;1H3,(H,3,4)
InChIKeyQEEJRNKCZMXHTJ-UHFFFAOYSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[[4-(trifluoromethyl)phenyl]methyl]piperidine?
The IUPAC name of acetic acid;1-[[4-(trifluoromethyl)phenyl]methyl]piperidine (CID 174644952) is acetic acid;1-[[4-(trifluoromethyl)phenyl]methyl]piperidine.
What is the SMILES notation for acetic acid;1-[[4-(trifluoromethyl)phenyl]methyl]piperidine?
The canonical SMILES for acetic acid;1-[[4-(trifluoromethyl)phenyl]methyl]piperidine is CC(=O)O.FC(F)(F)c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of acetic acid;1-[[4-(trifluoromethyl)phenyl]methyl]piperidine?
The InChIKey is QEEJRNKCZMXHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N.C2H4O2/c14-13(15,16)12-6-4-11(5-7-12)10-17-8-2-1-3-9-17;1-2(3)4/h4-7H,1-3,8-10H2;1H3,(H,3,4).
What are the key properties of acetic acid;1-[[4-(trifluoromethyl)phenyl]methyl]piperidine?
acetic acid;1-[[4-(trifluoromethyl)phenyl]methyl]piperidine has a molecular weight of 303.32 g/mol, XLogP of 3.78, 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-(trifluoromethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 174644952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).