4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid

C14H20FNO3 — CID 116908253

IUPAC4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid
SMILESCOc1ccc(F)cc1C(CC(C)C(=O)O)N(C)C
InChIInChI=1S/C14H20FNO3/c1-9(14(17)18)7-12(16(2)3)11-8-10(15)5-6-13(11)19-4/h5-6,8-9,12H,7H2,1-4H3,(H,17,18)
InChIKeyPHPRQIIRIYMBKA-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.55
Rot. Bonds6

About 4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid

4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid (PubChem CID 116908253) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid
PubChem CID116908253
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid
SMILESCOc1ccc(F)cc1C(CC(C)C(=O)O)N(C)C
InChIInChI=1S/C14H20FNO3/c1-9(14(17)18)7-12(16(2)3)11-8-10(15)5-6-13(11)19-4/h5-6,8-9,12H,7H2,1-4H3,(H,17,18)
InChIKeyPHPRQIIRIYMBKA-UHFFFAOYSA-N
XLogP2.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 79002336
4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic acid
CID 116908280
1-(5-fluoro-2-methoxyphenyl)-N,N-dimethylethanamine
CID 116914588
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
3-(5-fluoro-2-methoxyphenyl)-3-(propan-2-ylamino)propanoic acid
CID 112518994
2,3-diamino-3-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 116942190
4-amino-4-(5-fluoro-2-methoxyphenyl)butan-2-one
CID 116940506
methyl 2-[1-(5-fluoro-2-methoxyphenyl)ethylamino]butanoate
CID 115282443
4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid
CID 115165071
2-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]butanoic acid
CID 116959679
(1R)-1-(5-fluoro-2-methoxyphenyl)ethanol
CID 26597266
4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 53399241

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid?
The IUPAC name of 4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid (CID 116908253) is 4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid?
The canonical SMILES for 4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid is COc1ccc(F)cc1C(CC(C)C(=O)O)N(C)C.
What is the InChIKey of 4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid?
The InChIKey is PHPRQIIRIYMBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-9(14(17)18)7-12(16(2)3)11-8-10(15)5-6-13(11)19-4/h5-6,8-9,12H,7H2,1-4H3,(H,17,18).
What are the key properties of 4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid?
4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid has a molecular weight of 269.32 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid is sourced from PubChem (CID 116908253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).