2,3,6-trifluoro-4-(piperidin-3-ylmethyl)benzoic acid

C13H14F3NO2 — CID 117435356

IUPAC2,3,6-trifluoro-4-(piperidin-3-ylmethyl)benzoic acid
SMILESO=C(O)c1c(F)cc(CC2CCCNC2)c(F)c1F
InChIInChI=1S/C13H14F3NO2/c14-9-5-8(4-7-2-1-3-17-6-7)11(15)12(16)10(9)13(18)19/h5,7,17H,1-4,6H2,(H,18,19)
InChIKeyAJMCPNQWQRVOJD-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.34
Rot. Bonds3

About 2,3,6-trifluoro-4-(piperidin-3-ylmethyl)benzoic acid

2,3,6-trifluoro-4-(piperidin-3-ylmethyl)benzoic acid (PubChem CID 117435356) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2,3,6-trifluoro-4-(piperidin-3-ylmethyl)benzoic acid.

Molecular Properties

Compound Name2,3,6-trifluoro-4-(piperidin-3-ylmethyl)benzoic acid
PubChem CID117435356
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name2,3,6-trifluoro-4-(piperidin-3-ylmethyl)benzoic acid
SMILESO=C(O)c1c(F)cc(CC2CCCNC2)c(F)c1F
InChIInChI=1S/C13H14F3NO2/c14-9-5-8(4-7-2-1-3-17-6-7)11(15)12(16)10(9)13(18)19/h5,7,17H,1-4,6H2,(H,18,19)
InChIKeyAJMCPNQWQRVOJD-UHFFFAOYSA-N
XLogP2.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2-fluoro-3,5-dimethylphenyl)methyl]piperidine
CID 84788111
2-(piperidin-3-ylmethyl)benzoic acid
CID 84786861
2,4-difluoro-6-(piperidin-3-ylmethyl)phenol
CID 84791352
3-fluoro-2-methyl-5-(piperidin-3-ylmethyl)benzoic acid
CID 117381399
4-[4,5-difluoro-2-(piperidin-3-ylmethyl)phenyl]morpholine
CID 117118029
3-[(2,3-difluoro-4-methylphenyl)methyl]piperidine
CID 84790249
3-[(2-bromo-3,4-difluorophenyl)methyl]piperidine
CID 84814784
2,3,4-trifluoro-6-(pyrrolidin-3-ylmethyl)phenol
CID 84794176
2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol
CID 117388704
3-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine
CID 90697244
2-hydroxy-4-methoxy-5-(piperidin-3-ylmethyl)benzoic acid
CID 117417246
3-[(4-chloro-2,6-difluorophenyl)methyl]piperidine
CID 84802944

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-4-(piperidin-3-ylmethyl)benzoic acid?
The IUPAC name of 2,3,6-trifluoro-4-(piperidin-3-ylmethyl)benzoic acid (CID 117435356) is 2,3,6-trifluoro-4-(piperidin-3-ylmethyl)benzoic acid.
What is the SMILES notation for 2,3,6-trifluoro-4-(piperidin-3-ylmethyl)benzoic acid?
The canonical SMILES for 2,3,6-trifluoro-4-(piperidin-3-ylmethyl)benzoic acid is O=C(O)c1c(F)cc(CC2CCCNC2)c(F)c1F.
What is the InChIKey of 2,3,6-trifluoro-4-(piperidin-3-ylmethyl)benzoic acid?
The InChIKey is AJMCPNQWQRVOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c14-9-5-8(4-7-2-1-3-17-6-7)11(15)12(16)10(9)13(18)19/h5,7,17H,1-4,6H2,(H,18,19).
What are the key properties of 2,3,6-trifluoro-4-(piperidin-3-ylmethyl)benzoic acid?
2,3,6-trifluoro-4-(piperidin-3-ylmethyl)benzoic acid has a molecular weight of 273.25 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-4-(piperidin-3-ylmethyl)benzoic acid is sourced from PubChem (CID 117435356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).