[5-[(1R)-2-(butylamino)-1-hydroxyethyl]-2-fluorophenyl] acetate

C14H20FNO3 — CID 138473175

IUPAC[5-[(1R)-2-(butylamino)-1-hydroxyethyl]-2-fluorophenyl] acetate
SMILESCCCCNC[C@H](O)c1ccc(F)c(OC(C)=O)c1
InChIInChI=1S/C14H20FNO3/c1-3-4-7-16-9-13(18)11-5-6-12(15)14(8-11)19-10(2)17/h5-6,8,13,16,18H,3-4,7,9H2,1-2H3/t13-/m0/s1
InChIKeyKZTSKAOAFHGRRH-ZDUSSCGKSA-N
MW269.32 g/mol
LogP2.17
Rot. Bonds7

About [5-[(1R)-2-(butylamino)-1-hydroxyethyl]-2-fluorophenyl] acetate

[5-[(1R)-2-(butylamino)-1-hydroxyethyl]-2-fluorophenyl] acetate (PubChem CID 138473175) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is [5-[(1R)-2-(butylamino)-1-hydroxyethyl]-2-fluorophenyl] acetate.

Molecular Properties

Compound Name[5-[(1R)-2-(butylamino)-1-hydroxyethyl]-2-fluorophenyl] acetate
PubChem CID138473175
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name[5-[(1R)-2-(butylamino)-1-hydroxyethyl]-2-fluorophenyl] acetate
SMILESCCCCNC[C@H](O)c1ccc(F)c(OC(C)=O)c1
InChIInChI=1S/C14H20FNO3/c1-3-4-7-16-9-13(18)11-5-6-12(15)14(8-11)19-10(2)17/h5-6,8,13,16,18H,3-4,7,9H2,1-2H3/t13-/m0/s1
InChIKeyKZTSKAOAFHGRRH-ZDUSSCGKSA-N
XLogP2.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate
CID 138558245
1-(4-fluoro-3-methylphenyl)-2-(propylamino)ethanol
CID 62772558
2-(butylamino)-1-(3,4-dichlorophenyl)ethanol
CID 82315757
4-[(1R)-2-(butylamino)-1-hydroxyethyl]phenol
CID 2057150
N-[3-[2-(butylamino)-1-hydroxyethyl]-2,6-difluorophenyl]acetamide
CID 138473182
[3-acetyloxy-5-[2-[6-[[2-(3,5-diacetyloxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]phenyl] acetate;dihydrochloride
CID 21438077
N-[2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]ethyl]acetamide
CID 82314995
4-[2-(butylamino)-1-hydroxyethyl]-1H-pyridin-2-one
CID 138473017
1-(3-fluorophenyl)-2-(octylamino)ethanol
CID 115567782
3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-N-ethylpropanamide
CID 115582033
1-(4-fluoro-3-methoxyphenyl)nonan-1-ol
CID 115783950
1-(3-chloro-4-fluorophenyl)-2-(ethylamino)ethanol
CID 81160048

Frequently Asked Questions

What is the IUPAC name of [5-[(1R)-2-(butylamino)-1-hydroxyethyl]-2-fluorophenyl] acetate?
The IUPAC name of [5-[(1R)-2-(butylamino)-1-hydroxyethyl]-2-fluorophenyl] acetate (CID 138473175) is [5-[(1R)-2-(butylamino)-1-hydroxyethyl]-2-fluorophenyl] acetate.
What is the SMILES notation for [5-[(1R)-2-(butylamino)-1-hydroxyethyl]-2-fluorophenyl] acetate?
The canonical SMILES for [5-[(1R)-2-(butylamino)-1-hydroxyethyl]-2-fluorophenyl] acetate is CCCCNC[C@H](O)c1ccc(F)c(OC(C)=O)c1.
What is the InChIKey of [5-[(1R)-2-(butylamino)-1-hydroxyethyl]-2-fluorophenyl] acetate?
The InChIKey is KZTSKAOAFHGRRH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-3-4-7-16-9-13(18)11-5-6-12(15)14(8-11)19-10(2)17/h5-6,8,13,16,18H,3-4,7,9H2,1-2H3/t13-/m0/s1.
What are the key properties of [5-[(1R)-2-(butylamino)-1-hydroxyethyl]-2-fluorophenyl] acetate?
[5-[(1R)-2-(butylamino)-1-hydroxyethyl]-2-fluorophenyl] acetate has a molecular weight of 269.32 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1R)-2-(butylamino)-1-hydroxyethyl]-2-fluorophenyl] acetate is sourced from PubChem (CID 138473175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).