3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid

C13H15FO3 — CID 55149955

IUPAC3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2F)CCCOC1
InChIInChI=1S/C13H15FO3/c14-11-5-2-1-4-10(11)8-13(12(15)16)6-3-7-17-9-13/h1-2,4-5H,3,6-9H2,(H,15,16)
InChIKeyXMGGEPUXLWSOCQ-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.25
Rot. Bonds3

About 3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid

3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid (PubChem CID 55149955) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid
PubChem CID55149955
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2F)CCCOC1
InChIInChI=1S/C13H15FO3/c14-11-5-2-1-4-10(11)8-13(12(15)16)6-3-7-17-9-13/h1-2,4-5H,3,6-9H2,(H,15,16)
InChIKeyXMGGEPUXLWSOCQ-UHFFFAOYSA-N
XLogP2.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid
CID 114851096
3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid
CID 103748152
3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid
CID 63015767
1-[(2-fluorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 112745350
3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid
CID 55150319
3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid
CID 63014707
3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid
CID 114113234
[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanol
CID 66024317
3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid
CID 62740795
3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid
CID 63747090
2-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 53398104
(2R)-2-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2761825

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid (CID 55149955) is 3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid is O=C(O)C1(Cc2ccccc2F)CCCOC1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid?
The InChIKey is XMGGEPUXLWSOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c14-11-5-2-1-4-10(11)8-13(12(15)16)6-3-7-17-9-13/h1-2,4-5H,3,6-9H2,(H,15,16).
What are the key properties of 3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid?
3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid has a molecular weight of 238.26 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 55149955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).