1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C14H13F6NO2 — CID 11121391

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H13F6NO2/c15-13(16,17)9-5-10(14(18,19)20)7-11(6-9)21-3-1-8(2-4-21)12(22)23/h5-8H,1-4H2,(H,22,23)
InChIKeyVEYSYYFMLFTXCL-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.03
Rot. Bonds2

About 1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 11121391) has the molecular formula C14H13F6NO2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
PubChem CID11121391
Molecular FormulaC14H13F6NO2
Molecular Weight341.25 g/mol
Exact Mass341.09
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H13F6NO2/c15-13(16,17)9-5-10(14(18,19)20)7-11(6-9)21-3-1-8(2-4-21)12(22)23/h5-8H,1-4H2,(H,22,23)
InChIKeyVEYSYYFMLFTXCL-UHFFFAOYSA-N
XLogP4.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 11121391) is 1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is VEYSYYFMLFTXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO2/c15-13(16,17)9-5-10(14(18,19)20)7-11(6-9)21-3-1-8(2-4-21)12(22)23/h5-8H,1-4H2,(H,22,23).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 341.25 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 11121391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).