4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic acid

C13H18FNO2 — CID 116908280

IUPAC4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic acid
SMILESCC(CC(c1ccccc1F)N(C)C)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-9(13(16)17)8-12(15(2)3)10-6-4-5-7-11(10)14/h4-7,9,12H,8H2,1-3H3,(H,16,17)
InChIKeyZHBYKXJNGDLSNB-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.54
Rot. Bonds5

About 4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic acid

4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic acid (PubChem CID 116908280) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic acid
PubChem CID116908280
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic acid
SMILESCC(CC(c1ccccc1F)N(C)C)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-9(13(16)17)8-12(15(2)3)10-6-4-5-7-11(10)14/h4-7,9,12H,8H2,1-3H3,(H,16,17)
InChIKeyZHBYKXJNGDLSNB-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

(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetic acid
CID 26722551
4-(dimethylamino)-4-(1H-indol-3-yl)-2-methylbutanoic acid
CID 116908267
2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]butanoic acid
CID 81380426
3-(2-fluorophenyl)-3-(N-methylanilino)propanoic acid
CID 82134540
2-[dimethylamino-(2-fluorophenyl)methyl]butanoic acid
CID 116913127
(2R)-2-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 124682644
2-[1-(2-fluorophenyl)ethyl-methylamino]acetic acid
CID 62979540
2-[1-(dimethylamino)-3-methylbutyl]benzoic acid
CID 22250632
2-(2-fluorophenyl)-3-methylbutanoic acid
CID 62492426
(2R)-2-(2-fluorophenyl)-4-methoxy-4-oxobutanoic acid
CID 157200249
2-[(2-fluorophenyl)-(methylamino)methyl]-3-methylbutanoic acid
CID 116959808
2-(2-fluorophenyl)-5-methylhexanoic acid
CID 79439797

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic acid?
The IUPAC name of 4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic acid (CID 116908280) is 4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic acid?
The canonical SMILES for 4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic acid is CC(CC(c1ccccc1F)N(C)C)C(=O)O.
What is the InChIKey of 4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic acid?
The InChIKey is ZHBYKXJNGDLSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9(13(16)17)8-12(15(2)3)10-6-4-5-7-11(10)14/h4-7,9,12H,8H2,1-3H3,(H,16,17).
What are the key properties of 4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic acid?
4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic 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 4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic acid is sourced from PubChem (CID 116908280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).