3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid

C15H20FNO3 — CID 76911021

IUPAC3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)N(CCO)Cc1ccc(F)cc1C=CC(=O)O
InChIInChI=1S/C15H20FNO3/c1-11(2)17(7-8-18)10-13-3-5-14(16)9-12(13)4-6-15(19)20/h3-6,9,11,18H,7-8,10H2,1-2H3,(H,19,20)
InChIKeyRXFVMGJSKNTVPJ-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.13
Rot. Bonds7

About 3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid

3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76911021) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76911021
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)N(CCO)Cc1ccc(F)cc1C=CC(=O)O
InChIInChI=1S/C15H20FNO3/c1-11(2)17(7-8-18)10-13-3-5-14(16)9-12(13)4-6-15(19)20/h3-6,9,11,18H,7-8,10H2,1-2H3,(H,19,20)
InChIKeyRXFVMGJSKNTVPJ-UHFFFAOYSA-N
XLogP2.13
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 114230759
2-[(2,5-difluorophenyl)methyl-propan-2-ylamino]ethanol
CID 62021731
3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76927557
2-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]ethanol
CID 115970192
3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76911897
(E)-3-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54994969
3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 55045952
(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid
CID 103489623
3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77112240
(E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983295
3-[5-fluoro-2-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]prop-2-enoic acid
CID 77108499
(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
CID 66856961

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid (CID 76911021) is 3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid is CC(C)N(CCO)Cc1ccc(F)cc1C=CC(=O)O.
What is the InChIKey of 3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is RXFVMGJSKNTVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-11(2)17(7-8-18)10-13-3-5-14(16)9-12(13)4-6-15(19)20/h3-6,9,11,18H,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76911021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).