4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid

C13H18FNO3 — CID 112509040

IUPAC4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid
SMILESCOc1ccc(C(CCN(C)C)C(=O)O)cc1F
InChIInChI=1S/C13H18FNO3/c1-15(2)7-6-10(13(16)17)9-4-5-12(18-3)11(14)8-9/h4-5,8,10H,6-7H2,1-3H3,(H,16,17)
InChIKeyLUHOCLOKEMMIPR-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.95
Rot. Bonds6

About 4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid

4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid (PubChem CID 112509040) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid
PubChem CID112509040
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid
SMILESCOc1ccc(C(CCN(C)C)C(=O)O)cc1F
InChIInChI=1S/C13H18FNO3/c1-15(2)7-6-10(13(16)17)9-4-5-12(18-3)11(14)8-9/h4-5,8,10H,6-7H2,1-3H3,(H,16,17)
InChIKeyLUHOCLOKEMMIPR-UHFFFAOYSA-N
XLogP1.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 82394258
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
2-(3-fluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 82092193
3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid
CID 116908045
methyl 2-(3-fluoro-4-methoxyphenyl)pentanoate
CID 112508521
4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116910493
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748
2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid
CID 83224437
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116940504
1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl propanoate
CID 145114351
4,4,4-trifluoro-3-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 65101258
2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-N,N-dimethylacetamide
CID 43214750

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid?
The IUPAC name of 4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid (CID 112509040) is 4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid is COc1ccc(C(CCN(C)C)C(=O)O)cc1F.
What is the InChIKey of 4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid?
The InChIKey is LUHOCLOKEMMIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-15(2)7-6-10(13(16)17)9-4-5-12(18-3)11(14)8-9/h4-5,8,10H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid?
4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid is sourced from PubChem (CID 112509040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).