4-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-2-yl]butanoic acid

C16H20F3NO3S — CID 143864040

IUPAC4-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-2-yl]butanoic acid
SMILESO=C(O)CCCC1CCCCN1S(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H20F3NO3S/c17-16(18,19)13-8-1-2-9-14(13)24(23)20-11-4-3-6-12(20)7-5-10-15(21)22/h1-2,8-9,12H,3-7,10-11H2,(H,21,22)
InChIKeyTWILPIUIIMJNAD-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.84
Rot. Bonds6

About 4-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-2-yl]butanoic acid

4-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-2-yl]butanoic acid (PubChem CID 143864040) has the molecular formula C16H20F3NO3S and a molecular weight of 363.40 g/mol. Its IUPAC name is 4-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-2-yl]butanoic acid
PubChem CID143864040
Molecular FormulaC16H20F3NO3S
Molecular Weight363.40 g/mol
Exact Mass363.11
IUPAC Name4-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-2-yl]butanoic acid
SMILESO=C(O)CCCC1CCCCN1S(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H20F3NO3S/c17-16(18,19)13-8-1-2-9-14(13)24(23)20-11-4-3-6-12(20)7-5-10-15(21)22/h1-2,8-9,12H,3-7,10-11H2,(H,21,22)
InChIKeyTWILPIUIIMJNAD-UHFFFAOYSA-N
XLogP3.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-2-yl]butanoic acid?
The IUPAC name of 4-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-2-yl]butanoic acid (CID 143864040) is 4-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-2-yl]butanoic acid.
What is the SMILES notation for 4-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-2-yl]butanoic acid?
The canonical SMILES for 4-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-2-yl]butanoic acid is O=C(O)CCCC1CCCCN1S(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-2-yl]butanoic acid?
The InChIKey is TWILPIUIIMJNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3S/c17-16(18,19)13-8-1-2-9-14(13)24(23)20-11-4-3-6-12(20)7-5-10-15(21)22/h1-2,8-9,12H,3-7,10-11H2,(H,21,22).
What are the key properties of 4-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-2-yl]butanoic acid?
4-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-2-yl]butanoic acid has a molecular weight of 363.40 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-2-yl]butanoic acid is sourced from PubChem (CID 143864040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).