3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid

C15H18F3NO2 — CID 58576885

IUPAC3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)13-3-1-11(2-4-13)12-5-8-19(9-6-12)10-7-14(20)21/h1-4,12H,5-10H2,(H,20,21)
InChIKeyRJVXQONFYNCSQC-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.36
Rot. Bonds4

About 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid

3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid (PubChem CID 58576885) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid
PubChem CID58576885
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)13-3-1-11(2-4-13)12-5-8-19(9-6-12)10-7-14(20)21/h1-4,12H,5-10H2,(H,20,21)
InChIKeyRJVXQONFYNCSQC-UHFFFAOYSA-N
XLogP3.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-[3-(Trifluoromethyl)phenyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 59451824
2-(4-Phenylpiperidin-1-yl)acetic acid
CID 1089052
(3R)-1-[(Z)-4-phenyl-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid
CID 53318701
(3R)-1-[(E)-4-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid
CID 53326408
3-Oxo-3-(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)propanoic acid
CID 118722890
(3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid
CID 53318651
2-[4-[2-[2-(Trifluoromethyl)phenyl]ethyl]piperidin-1-yl]acetic acid
CID 75371976
3-[2-[(2,6-Difluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid
CID 118734962
3-(4-Benzyl-piperidin-1-yl)-propionic acid
CID 6494457
Methyl 3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propanoate
CID 46086846
1-{2-Methyl-3-[4-(trifluoromethyl)phenyl]propanoyl}piperidine-3-carboxylic acid
CID 119167631
1-[4-(Trifluoromethyl)benzyl]-piperidine-4-carboxylic acid
CID 4457853

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid (CID 58576885) is 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid?
The InChIKey is RJVXQONFYNCSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c16-15(17,18)13-3-1-11(2-4-13)12-5-8-19(9-6-12)10-7-14(20)21/h1-4,12H,5-10H2,(H,20,21).
What are the key properties of 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid?
3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid has a molecular weight of 301.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 58576885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).