3-(ethylamino)-3-(3-fluoro-4-methoxyphenyl)propanoic acid

C12H16FNO3 — CID 65233760

IUPAC3-(ethylamino)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
SMILESCCNC(CC(=O)O)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H16FNO3/c1-3-14-10(7-12(15)16)8-4-5-11(17-2)9(13)6-8/h4-6,10,14H,3,7H2,1-2H3,(H,15,16)
InChIKeyJFCWXJVZBMXIHW-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.96
Rot. Bonds6

About 3-(ethylamino)-3-(3-fluoro-4-methoxyphenyl)propanoic acid

3-(ethylamino)-3-(3-fluoro-4-methoxyphenyl)propanoic acid (PubChem CID 65233760) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 3-(ethylamino)-3-(3-fluoro-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(ethylamino)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
PubChem CID65233760
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name3-(ethylamino)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
SMILESCCNC(CC(=O)O)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H16FNO3/c1-3-14-10(7-12(15)16)8-4-5-11(17-2)9(13)6-8/h4-6,10,14H,3,7H2,1-2H3,(H,15,16)
InChIKeyJFCWXJVZBMXIHW-UHFFFAOYSA-N
XLogP1.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid
CID 65234362
(3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 104941201
N-ethyl-1-(3-fluoro-4-methoxyphenyl)propan-1-amine
CID 43493752
N-[1-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 163636130
4,4,4-trifluoro-3-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 65101258
3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propanamide
CID 65236183
3-cyclopropyl-N-ethyl-1-(3-fluoro-4-methoxyphenyl)propan-1-amine
CID 104995042
5-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 62966105
3-(ethylamino)-3-(2,4,5-trimethoxyphenyl)propanoic acid
CID 65233872
N-ethyl-1-(3-fluoro-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanamine
CID 103556253
N-ethyl-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 43493755
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(ethylamino)-3-(3-fluoro-4-methoxyphenyl)propanoic acid (CID 65233760) is 3-(ethylamino)-3-(3-fluoro-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(ethylamino)-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(ethylamino)-3-(3-fluoro-4-methoxyphenyl)propanoic acid is CCNC(CC(=O)O)c1ccc(OC)c(F)c1.
What is the InChIKey of 3-(ethylamino)-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
The InChIKey is JFCWXJVZBMXIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-3-14-10(7-12(15)16)8-4-5-11(17-2)9(13)6-8/h4-6,10,14H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 3-(ethylamino)-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
3-(ethylamino)-3-(3-fluoro-4-methoxyphenyl)propanoic acid has a molecular weight of 241.26 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-3-(3-fluoro-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 65233760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).