3-fluoro-2-methyl-5-(piperidin-3-ylmethyl)benzoic acid

C14H18FNO2 — CID 117381399

IUPAC3-fluoro-2-methyl-5-(piperidin-3-ylmethyl)benzoic acid
SMILESCc1c(F)cc(CC2CCCNC2)cc1C(=O)O
InChIInChI=1S/C14H18FNO2/c1-9-12(14(17)18)6-11(7-13(9)15)5-10-3-2-4-16-8-10/h6-7,10,16H,2-5,8H2,1H3,(H,17,18)
InChIKeyZKDFSPBOOWMIJC-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.37
Rot. Bonds3

About 3-fluoro-2-methyl-5-(piperidin-3-ylmethyl)benzoic acid

3-fluoro-2-methyl-5-(piperidin-3-ylmethyl)benzoic acid (PubChem CID 117381399) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-fluoro-2-methyl-5-(piperidin-3-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-methyl-5-(piperidin-3-ylmethyl)benzoic acid
PubChem CID117381399
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name3-fluoro-2-methyl-5-(piperidin-3-ylmethyl)benzoic acid
SMILESCc1c(F)cc(CC2CCCNC2)cc1C(=O)O
InChIInChI=1S/C14H18FNO2/c1-9-12(14(17)18)6-11(7-13(9)15)5-10-3-2-4-16-8-10/h6-7,10,16H,2-5,8H2,1H3,(H,17,18)
InChIKeyZKDFSPBOOWMIJC-UHFFFAOYSA-N
XLogP2.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-5-(piperidin-3-ylmethyl)phenol
CID 84778623
2,3,6-trifluoro-4-(piperidin-3-ylmethyl)benzoic acid
CID 117435356
2-(piperidin-3-ylmethyl)benzoic acid
CID 84786861
3-[(3,5-difluorophenyl)methyl]azepane
CID 105411836
3-[(7-fluoro-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117346793
2-fluoro-4-(3-piperidin-3-ylpropanoylamino)benzoic acid
CID 107795108
2,4-difluoro-5-[(2-piperidin-3-ylacetyl)amino]benzoic acid
CID 62675414
(3S)-3-[(4-methoxy-3,5-dimethylphenyl)methyl]piperidine
CID 39345701
2-hydroxy-4-methoxy-5-(piperidin-3-ylmethyl)benzoic acid
CID 117417246
2-fluoro-3-methoxy-5-(piperidin-3-ylmethyl)phenol
CID 84799634
3-[(2-fluoro-3,5-dimethylphenyl)methyl]piperidine
CID 84788111
3-[(3-fluoro-2-methoxy-5-methylphenyl)methyl]piperidine
CID 84798655

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-5-(piperidin-3-ylmethyl)benzoic acid?
The IUPAC name of 3-fluoro-2-methyl-5-(piperidin-3-ylmethyl)benzoic acid (CID 117381399) is 3-fluoro-2-methyl-5-(piperidin-3-ylmethyl)benzoic acid.
What is the SMILES notation for 3-fluoro-2-methyl-5-(piperidin-3-ylmethyl)benzoic acid?
The canonical SMILES for 3-fluoro-2-methyl-5-(piperidin-3-ylmethyl)benzoic acid is Cc1c(F)cc(CC2CCCNC2)cc1C(=O)O.
What is the InChIKey of 3-fluoro-2-methyl-5-(piperidin-3-ylmethyl)benzoic acid?
The InChIKey is ZKDFSPBOOWMIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-9-12(14(17)18)6-11(7-13(9)15)5-10-3-2-4-16-8-10/h6-7,10,16H,2-5,8H2,1H3,(H,17,18).
What are the key properties of 3-fluoro-2-methyl-5-(piperidin-3-ylmethyl)benzoic acid?
3-fluoro-2-methyl-5-(piperidin-3-ylmethyl)benzoic acid has a molecular weight of 251.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-5-(piperidin-3-ylmethyl)benzoic acid is sourced from PubChem (CID 117381399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).