4-[2-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid

C13H14F3NO2S — CID 151225538

IUPAC4-[2-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Sc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)10-3-1-2-4-11(10)20-9-5-7-17(8-6-9)12(18)19/h1-4,9H,5-8H2,(H,18,19)
InChIKeyNNELGHCMKZXULN-UHFFFAOYSA-N
MW305.32 g/mol
LogP3.94
Rot. Bonds2

About 4-[2-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid

4-[2-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid (PubChem CID 151225538) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid
PubChem CID151225538
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name4-[2-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Sc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)10-3-1-2-4-11(10)20-9-5-7-17(8-6-9)12(18)19/h1-4,9H,5-8H2,(H,18,19)
InChIKeyNNELGHCMKZXULN-UHFFFAOYSA-N
XLogP3.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[2-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid (CID 151225538) is 4-[2-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid is O=C(O)N1CCC(Sc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-[2-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid?
The InChIKey is NNELGHCMKZXULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c14-13(15,16)10-3-1-2-4-11(10)20-9-5-7-17(8-6-9)12(18)19/h1-4,9H,5-8H2,(H,18,19).
What are the key properties of 4-[2-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid?
4-[2-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid has a molecular weight of 305.32 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid is sourced from PubChem (CID 151225538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).