4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid

C16H20F3NO3 — CID 166176353

IUPAC4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCN2CCCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C16H20F3NO3/c17-16(18,19)13-3-1-8-20(11-13)9-2-10-23-14-6-4-12(5-7-14)15(21)22/h4-7,13H,1-3,8-11H2,(H,21,22)
InChIKeyDEWPGHMQYKJHKX-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.43
Rot. Bonds6

About 4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid

4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid (PubChem CID 166176353) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid
PubChem CID166176353
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCN2CCCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C16H20F3NO3/c17-16(18,19)13-3-1-8-20(11-13)9-2-10-23-14-6-4-12(5-7-14)15(21)22/h4-7,13H,1-3,8-11H2,(H,21,22)
InChIKeyDEWPGHMQYKJHKX-UHFFFAOYSA-N
XLogP3.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-[2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]benzoic acid
CID 166175507
4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid
CID 64582622
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
4-[3-(4-aminopiperidin-1-yl)propoxy]benzoic acid
CID 129300145
4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]ethoxy]benzoic acid
CID 107227861
4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 63074580
4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid
CID 67236243
4-[3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propoxy]benzoic acid
CID 91828422
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid?
The IUPAC name of 4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid (CID 166176353) is 4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid is O=C(O)c1ccc(OCCCN2CCCC(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid?
The InChIKey is DEWPGHMQYKJHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c17-16(18,19)13-3-1-8-20(11-13)9-2-10-23-14-6-4-12(5-7-14)15(21)22/h4-7,13H,1-3,8-11H2,(H,21,22).
What are the key properties of 4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid?
4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid has a molecular weight of 331.33 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid is sourced from PubChem (CID 166176353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).