3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid

C12H16FNO2 — CID 71215134

IUPAC3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid
SMILESCN(C)Cc1cc(CCC(=O)O)ccc1F
InChIInChI=1S/C12H16FNO2/c1-14(2)8-10-7-9(3-5-11(10)13)4-6-12(15)16/h3,5,7H,4,6,8H2,1-2H3,(H,15,16)
InChIKeyXTYWNSMWBKJIBN-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.90
Rot. Bonds5

About 3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid

3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid (PubChem CID 71215134) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid
PubChem CID71215134
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid
SMILESCN(C)Cc1cc(CCC(=O)O)ccc1F
InChIInChI=1S/C12H16FNO2/c1-14(2)8-10-7-9(3-5-11(10)13)4-6-12(15)16/h3,5,7H,4,6,8H2,1-2H3,(H,15,16)
InChIKeyXTYWNSMWBKJIBN-UHFFFAOYSA-N
XLogP1.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid
CID 176905219
3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944
5-(5-ethyl-2-fluorophenyl)pentanoic acid
CID 143472100
3-(2-fluoro-5-methylphenyl)propanoic acid
CID 46737563
3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
CID 106835027
2-(4-aminophenyl)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]acetamide
CID 119886328
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-(2-hydroxyethyl)urea
CID 111412022
3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid
CID 84803162
4-[2-fluoro-5-(methoxymethyl)phenyl]butanoic acid
CID 117325377
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-hydroxy-2-phenylacetamide
CID 111538780
4-[4-[(dimethylamino)methyl]phenyl]butanoic acid
CID 117316229

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid (CID 71215134) is 3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid is CN(C)Cc1cc(CCC(=O)O)ccc1F.
What is the InChIKey of 3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid?
The InChIKey is XTYWNSMWBKJIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-14(2)8-10-7-9(3-5-11(10)13)4-6-12(15)16/h3,5,7H,4,6,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid?
3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid has a molecular weight of 225.26 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 71215134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).