1-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxylic acid

C19H17F4NO3 — CID 134138802

IUPAC1-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(-c3cc(OC(F)(F)F)ccc3F)cc2)CC1
InChIInChI=1S/C19H17F4NO3/c20-17-6-5-15(27-19(21,22)23)11-16(17)12-1-3-14(4-2-12)24-9-7-13(8-10-24)18(25)26/h1-6,11,13H,7-10H2,(H,25,26)
InChIKeyNHYRADVQSJSGIQ-UHFFFAOYSA-N
MW383.34 g/mol
LogP4.69
Rot. Bonds4

About 1-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxylic acid

1-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 134138802) has the molecular formula C19H17F4NO3 and a molecular weight of 383.34 g/mol. Its IUPAC name is 1-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxylic acid
PubChem CID134138802
Molecular FormulaC19H17F4NO3
Molecular Weight383.34 g/mol
Exact Mass383.11
IUPAC Name1-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(-c3cc(OC(F)(F)F)ccc3F)cc2)CC1
InChIInChI=1S/C19H17F4NO3/c20-17-6-5-15(27-19(21,22)23)11-16(17)12-1-3-14(4-2-12)24-9-7-13(8-10-24)18(25)26/h1-6,11,13H,7-10H2,(H,25,26)
InChIKeyNHYRADVQSJSGIQ-UHFFFAOYSA-N
XLogP4.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxylic acid (CID 134138802) is 1-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc(-c3cc(OC(F)(F)F)ccc3F)cc2)CC1.
What is the InChIKey of 1-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is NHYRADVQSJSGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO3/c20-17-6-5-15(27-19(21,22)23)11-16(17)12-1-3-14(4-2-12)24-9-7-13(8-10-24)18(25)26/h1-6,11,13H,7-10H2,(H,25,26).
What are the key properties of 1-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxylic acid?
1-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 383.34 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 134138802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).