2-[dimethylamino-(2-fluorophenyl)methyl]butanoic acid

C13H18FNO2 — CID 116913127

IUPAC2-[dimethylamino-(2-fluorophenyl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(c1ccccc1F)N(C)C
InChIInChI=1S/C13H18FNO2/c1-4-9(13(16)17)12(15(2)3)10-7-5-6-8-11(10)14/h5-9,12H,4H2,1-3H3,(H,16,17)
InChIKeySWKQTADXFWGCOO-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.54
Rot. Bonds5

About 2-[dimethylamino-(2-fluorophenyl)methyl]butanoic acid

2-[dimethylamino-(2-fluorophenyl)methyl]butanoic acid (PubChem CID 116913127) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[dimethylamino-(2-fluorophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[dimethylamino-(2-fluorophenyl)methyl]butanoic acid
PubChem CID116913127
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-[dimethylamino-(2-fluorophenyl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(c1ccccc1F)N(C)C
InChIInChI=1S/C13H18FNO2/c1-4-9(13(16)17)12(15(2)3)10-7-5-6-8-11(10)14/h5-9,12H,4H2,1-3H3,(H,16,17)
InChIKeySWKQTADXFWGCOO-UHFFFAOYSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-fluorophenyl)-(methylamino)methyl]butanoic acid
CID 116959735
(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetic acid
CID 26722551
2-[dimethylamino(1H-indol-3-yl)methyl]butanoic acid
CID 116913114
2-[dimethylamino(pyridin-2-yl)methyl]butanoic acid
CID 116913130
4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic acid
CID 116908280
2-[benzyl(methyl)amino]-2-(2-fluorophenyl)acetic acid
CID 84751337
2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
CID 62984247
2-(N-ethylanilino)-2-(2-fluorophenyl)acetic acid
CID 84746440
2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]butanoic acid
CID 81380426
(2R)-2-(dimethylamino)-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 97155806
(2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 62985653
(2S)-2-(dimethylamino)-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 97155807

Frequently Asked Questions

What is the IUPAC name of 2-[dimethylamino-(2-fluorophenyl)methyl]butanoic acid?
The IUPAC name of 2-[dimethylamino-(2-fluorophenyl)methyl]butanoic acid (CID 116913127) is 2-[dimethylamino-(2-fluorophenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[dimethylamino-(2-fluorophenyl)methyl]butanoic acid?
The canonical SMILES for 2-[dimethylamino-(2-fluorophenyl)methyl]butanoic acid is CCC(C(=O)O)C(c1ccccc1F)N(C)C.
What is the InChIKey of 2-[dimethylamino-(2-fluorophenyl)methyl]butanoic acid?
The InChIKey is SWKQTADXFWGCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-4-9(13(16)17)12(15(2)3)10-7-5-6-8-11(10)14/h5-9,12H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-[dimethylamino-(2-fluorophenyl)methyl]butanoic acid?
2-[dimethylamino-(2-fluorophenyl)methyl]butanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethylamino-(2-fluorophenyl)methyl]butanoic acid is sourced from PubChem (CID 116913127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).