[(4-fluorophenyl)-(3-hydroxypropylamino)methyl] acetate

C12H16FNO3 — CID 151785580

IUPAC[(4-fluorophenyl)-(3-hydroxypropylamino)methyl] acetate
SMILESCC(=O)OC(NCCCO)c1ccc(F)cc1
InChIInChI=1S/C12H16FNO3/c1-9(16)17-12(14-7-2-8-15)10-3-5-11(13)6-4-10/h3-6,12,14-15H,2,7-8H2,1H3
InChIKeyRVNKTJHIUSWTTM-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.36
Rot. Bonds6

About [(4-fluorophenyl)-(3-hydroxypropylamino)methyl] acetate

[(4-fluorophenyl)-(3-hydroxypropylamino)methyl] acetate (PubChem CID 151785580) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is [(4-fluorophenyl)-(3-hydroxypropylamino)methyl] acetate.

Molecular Properties

Compound Name[(4-fluorophenyl)-(3-hydroxypropylamino)methyl] acetate
PubChem CID151785580
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name[(4-fluorophenyl)-(3-hydroxypropylamino)methyl] acetate
SMILESCC(=O)OC(NCCCO)c1ccc(F)cc1
InChIInChI=1S/C12H16FNO3/c1-9(16)17-12(14-7-2-8-15)10-3-5-11(13)6-4-10/h3-6,12,14-15H,2,7-8H2,1H3
InChIKeyRVNKTJHIUSWTTM-UHFFFAOYSA-N
XLogP1.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)ethyl acetate
CID 11286838
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
3-(4-fluorophenyl)-N-(3-hydroxypropyl)butanamide
CID 110901174
[(1R)-1-(4-fluorophenyl)prop-2-ynyl] acetate
CID 101256864
methyl 2-[3-(dimethylamino)propylamino]-2-(4-fluorophenyl)acetate
CID 82344957
2-(4-fluorophenoxy)-N-(3-hydroxypropyl)propanamide
CID 43391422
methyl 4-[1-(4-fluorophenyl)propylamino]butanoate
CID 54920511
3-[[(2S)-3-(4-fluorophenyl)-3-methylbutan-2-yl]amino]propan-1-ol
CID 99822202
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxybutanamide
CID 81349027
[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)azetidin-3-yl]propyl] acetate
CID 142940382
N-[3-[[cyano-(4-fluorophenyl)methyl]amino]propyl]acetamide
CID 84817840
N-[1-(4-fluorophenyl)-2-methylpropyl]-4-hydroxybutanamide
CID 79201421

Frequently Asked Questions

What is the IUPAC name of [(4-fluorophenyl)-(3-hydroxypropylamino)methyl] acetate?
The IUPAC name of [(4-fluorophenyl)-(3-hydroxypropylamino)methyl] acetate (CID 151785580) is [(4-fluorophenyl)-(3-hydroxypropylamino)methyl] acetate.
What is the SMILES notation for [(4-fluorophenyl)-(3-hydroxypropylamino)methyl] acetate?
The canonical SMILES for [(4-fluorophenyl)-(3-hydroxypropylamino)methyl] acetate is CC(=O)OC(NCCCO)c1ccc(F)cc1.
What is the InChIKey of [(4-fluorophenyl)-(3-hydroxypropylamino)methyl] acetate?
The InChIKey is RVNKTJHIUSWTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-9(16)17-12(14-7-2-8-15)10-3-5-11(13)6-4-10/h3-6,12,14-15H,2,7-8H2,1H3.
What are the key properties of [(4-fluorophenyl)-(3-hydroxypropylamino)methyl] acetate?
[(4-fluorophenyl)-(3-hydroxypropylamino)methyl] acetate has a molecular weight of 241.26 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-fluorophenyl)-(3-hydroxypropylamino)methyl] acetate is sourced from PubChem (CID 151785580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).