4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid

C16H21F2NO4 — CID 175504979

IUPAC4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid
SMILESCOC(OC)C1CCN(Cc2c(F)cc(C(=O)O)cc2F)CC1
InChIInChI=1S/C16H21F2NO4/c1-22-16(23-2)10-3-5-19(6-4-10)9-12-13(17)7-11(15(20)21)8-14(12)18/h7-8,10,16H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyJSWIKYKBASIGGF-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.49
Rot. Bonds6

About 4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid

4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid (PubChem CID 175504979) has the molecular formula C16H21F2NO4 and a molecular weight of 329.34 g/mol. Its IUPAC name is 4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid
PubChem CID175504979
Molecular FormulaC16H21F2NO4
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Name4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid
SMILESCOC(OC)C1CCN(Cc2c(F)cc(C(=O)O)cc2F)CC1
InChIInChI=1S/C16H21F2NO4/c1-22-16(23-2)10-3-5-19(6-4-10)9-12-13(17)7-11(15(20)21)8-14(12)18/h7-8,10,16H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyJSWIKYKBASIGGF-UHFFFAOYSA-N
XLogP2.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid (CID 175504979) is 4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid is COC(OC)C1CCN(Cc2c(F)cc(C(=O)O)cc2F)CC1.
What is the InChIKey of 4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid?
The InChIKey is JSWIKYKBASIGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO4/c1-22-16(23-2)10-3-5-19(6-4-10)9-12-13(17)7-11(15(20)21)8-14(12)18/h7-8,10,16H,3-6,9H2,1-2H3,(H,20,21).
What are the key properties of 4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid?
4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid has a molecular weight of 329.34 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 175504979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).