3-amino-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid

C11H14FNO3 — CID 84691068

IUPAC3-amino-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid
SMILESCC(F)c1cc(C(N)CC(=O)O)ccc1O
InChIInChI=1S/C11H14FNO3/c1-6(12)8-4-7(2-3-10(8)14)9(13)5-11(15)16/h2-4,6,9,14H,5,13H2,1H3,(H,15,16)
InChIKeyQETPMXSJUJRONJ-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.90
Rot. Bonds4

About 3-amino-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid

3-amino-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid (PubChem CID 84691068) has the molecular formula C11H14FNO3 and a molecular weight of 227.24 g/mol. Its IUPAC name is 3-amino-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid
PubChem CID84691068
Molecular FormulaC11H14FNO3
Molecular Weight227.24 g/mol
Exact Mass227.10
IUPAC Name3-amino-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid
SMILESCC(F)c1cc(C(N)CC(=O)O)ccc1O
InChIInChI=1S/C11H14FNO3/c1-6(12)8-4-7(2-3-10(8)14)9(13)5-11(15)16/h2-4,6,9,14H,5,13H2,1H3,(H,15,16)
InChIKeyQETPMXSJUJRONJ-UHFFFAOYSA-N
XLogP1.90
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid
CID 117383662
3-amino-2-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid
CID 84691069
(3S)-3-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
CID 131052105
3-amino-3-(2,5-dihydroxyphenyl)propanoic acid
CID 53417335
(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid
CID 79016031
(3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride
CID 162344213
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009
3-amino-3-(3-ethyl-4-fluorophenyl)propanoic acid
CID 117301399
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
(3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid
CID 130744380
3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 21082339
2-amino-2-[5-(difluoromethyl)-2-hydroxyphenyl]acetic acid
CID 84682427

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-amino-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid (CID 84691068) is 3-amino-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid is CC(F)c1cc(C(N)CC(=O)O)ccc1O.
What is the InChIKey of 3-amino-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid?
The InChIKey is QETPMXSJUJRONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-6(12)8-4-7(2-3-10(8)14)9(13)5-11(15)16/h2-4,6,9,14H,5,13H2,1H3,(H,15,16).
What are the key properties of 3-amino-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid?
3-amino-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid has a molecular weight of 227.24 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 84691068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).