3-fluoro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid

C14H16FNO3 — CID 114410186

IUPAC3-fluoro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid
SMILESCOCC1=CCN(c2c(F)cccc2C(=O)O)CC1
InChIInChI=1S/C14H16FNO3/c1-19-9-10-5-7-16(8-6-10)13-11(14(17)18)3-2-4-12(13)15/h2-5H,6-9H2,1H3,(H,17,18)
InChIKeyLWRCEWIBIWNNNU-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.31
Rot. Bonds4

About 3-fluoro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid

3-fluoro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid (PubChem CID 114410186) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 3-fluoro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid
PubChem CID114410186
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name3-fluoro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid
SMILESCOCC1=CCN(c2c(F)cccc2C(=O)O)CC1
InChIInChI=1S/C14H16FNO3/c1-19-9-10-5-7-16(8-6-10)13-11(14(17)18)3-2-4-12(13)15/h2-5H,6-9H2,1H3,(H,17,18)
InChIKeyLWRCEWIBIWNNNU-UHFFFAOYSA-N
XLogP2.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid
CID 114460177
(1R)-1-[2-fluoro-6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine
CID 104921351
3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid
CID 107063089
5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]furan-2-carboxylic acid
CID 114410178
5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid
CID 114410182
3-fluoro-2-piperidin-1-ylbenzoic acid
CID 62649816
3-methyl-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 107112447
2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid
CID 107554479
2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 103516108
1-[3-fluoro-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine
CID 114410411
4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzoic acid
CID 114410201
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenylpropan-1-one
CID 104921262

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid?
The IUPAC name of 3-fluoro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid (CID 114410186) is 3-fluoro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid?
The canonical SMILES for 3-fluoro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid is COCC1=CCN(c2c(F)cccc2C(=O)O)CC1.
What is the InChIKey of 3-fluoro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid?
The InChIKey is LWRCEWIBIWNNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-19-9-10-5-7-16(8-6-10)13-11(14(17)18)3-2-4-12(13)15/h2-5H,6-9H2,1H3,(H,17,18).
What are the key properties of 3-fluoro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid?
3-fluoro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid has a molecular weight of 265.28 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid is sourced from PubChem (CID 114410186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).