3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid

C14H20FNO2 — CID 112508985

IUPAC3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid
SMILESCCN(CC)CC(C(=O)O)c1ccc(F)c(C)c1
InChIInChI=1S/C14H20FNO2/c1-4-16(5-2)9-12(14(17)18)11-6-7-13(15)10(3)8-11/h6-8,12H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyUQEZJEMRAGHDSG-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.64
Rot. Bonds6

About 3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid

3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid (PubChem CID 112508985) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid
PubChem CID112508985
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid
SMILESCCN(CC)CC(C(=O)O)c1ccc(F)c(C)c1
InChIInChI=1S/C14H20FNO2/c1-4-16(5-2)9-12(14(17)18)11-6-7-13(15)10(3)8-11/h6-8,12H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyUQEZJEMRAGHDSG-UHFFFAOYSA-N
XLogP2.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[ethyl(2-hydroxyethyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid
CID 84749017
3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 110838634
(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid
CID 42073479
2-[ethyl-[(4-fluoro-3-methylphenyl)methyl]amino]acetic acid
CID 65063229
ethyl 2-fluoro-2-(4-fluoro-3-methylphenyl)acetate
CID 79366877
2-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 110838515
2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid
CID 116913163
2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid
CID 84749032
2-(4-fluoro-3-methylphenyl)butan-1-ol
CID 82075115
(2S)-2-amino-2-(4-fluoro-3-methylphenyl)ethanol
CID 55278210
2-(4-fluoro-3-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 82091542
2-[[2-amino-1-(4-fluoro-3-methylphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid
CID 84749651

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid?
The IUPAC name of 3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid (CID 112508985) is 3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid?
The canonical SMILES for 3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid is CCN(CC)CC(C(=O)O)c1ccc(F)c(C)c1.
What is the InChIKey of 3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid?
The InChIKey is UQEZJEMRAGHDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-4-16(5-2)9-12(14(17)18)11-6-7-13(15)10(3)8-11/h6-8,12H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of 3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid?
3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid is sourced from PubChem (CID 112508985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).