4-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid

C13H13ClF3NO3 — CID 23149871

IUPAC4-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(O)(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C13H13ClF3NO3/c14-10-2-1-8(13(15,16)17)7-9(10)12(21)3-5-18(6-4-12)11(19)20/h1-2,7,21H,3-6H2,(H,19,20)
InChIKeySYJRBEVXFSLOHH-UHFFFAOYSA-N
MW323.70 g/mol
LogP3.32
Rot. Bonds1

About 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid

4-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid (PubChem CID 23149871) has the molecular formula C13H13ClF3NO3 and a molecular weight of 323.70 g/mol. Its IUPAC name is 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid
PubChem CID23149871
Molecular FormulaC13H13ClF3NO3
Molecular Weight323.70 g/mol
Exact Mass323.05
IUPAC Name4-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(O)(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C13H13ClF3NO3/c14-10-2-1-8(13(15,16)17)7-9(10)12(21)3-5-18(6-4-12)11(19)20/h1-2,7,21H,3-6H2,(H,19,20)
InChIKeySYJRBEVXFSLOHH-UHFFFAOYSA-N
XLogP3.32
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid (CID 23149871) is 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid is O=C(O)N1CCC(O)(c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid?
The InChIKey is SYJRBEVXFSLOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO3/c14-10-2-1-8(13(15,16)17)7-9(10)12(21)3-5-18(6-4-12)11(19)20/h1-2,7,21H,3-6H2,(H,19,20).
What are the key properties of 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid?
4-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid has a molecular weight of 323.70 g/mol, XLogP of 3.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 23149871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).