1-[5-fluoro-2-hydroxy-3-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]ethanone

C14H17F4NO3 — CID 111672685

IUPAC1-[5-fluoro-2-hydroxy-3-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cc(F)cc(CN(CCCO)CC(F)(F)F)c1O
InChIInChI=1S/C14H17F4NO3/c1-9(21)12-6-11(15)5-10(13(12)22)7-19(3-2-4-20)8-14(16,17)18/h5-6,20,22H,2-4,7-8H2,1H3
InChIKeyFEMGZWGADJJLQI-UHFFFAOYSA-N
MW323.29 g/mol
LogP2.48
Rot. Bonds7

About 1-[5-fluoro-2-hydroxy-3-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]ethanone

1-[5-fluoro-2-hydroxy-3-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]ethanone (PubChem CID 111672685) has the molecular formula C14H17F4NO3 and a molecular weight of 323.29 g/mol. Its IUPAC name is 1-[5-fluoro-2-hydroxy-3-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-2-hydroxy-3-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]ethanone
PubChem CID111672685
Molecular FormulaC14H17F4NO3
Molecular Weight323.29 g/mol
Exact Mass323.11
IUPAC Name1-[5-fluoro-2-hydroxy-3-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cc(F)cc(CN(CCCO)CC(F)(F)F)c1O
InChIInChI=1S/C14H17F4NO3/c1-9(21)12-6-11(15)5-10(13(12)22)7-19(3-2-4-20)8-14(16,17)18/h5-6,20,22H,2-4,7-8H2,1H3
InChIKeyFEMGZWGADJJLQI-UHFFFAOYSA-N
XLogP2.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 1-[5-fluoro-2-hydroxy-3-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-{3-[(Diethylamino)methyl]-4-hydroxyphenyl}ethan-1-one hydrochloride
CID 9551996
Salicylamide, N,N-diethyl-3-phenyl-
CID 116136
[1-(2-Hydroxybenzyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone
CID 16188533
1-[3-[(Dimethylamino)methyl]-4-hydroxyphenyl]ethanone
CID 11252531
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(2,5-difluorophenyl)prop-2-en-1-one;hydrochloride
CID 45263833
Benzaldehyde, 3,5-bis[(dimethylamino)methyl]-4-hydroxy-
CID 384898
1-[3-(Diethylaminomethyl)-4-hydroxyphenyl]ethanone
CID 2456565
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-fluorophenyl)prop-2-en-1-one;hydrochloride
CID 6519110
5-(2,4-difluorophenyl)-N,N-diethyl-2-hydroxybenzamide
CID 44193134
4-fluoro-2-hydroxy-N,N-di(propan-2-yl)benzamide
CID 66552038
1-[3-(Aminomethyl)-5-(1,1-dimethylethyl)-2-hydroxyphenyl]-2,2,2-trifluoroethanone
CID 20296952
N-(2,2-difluoroethenyl)-2-hydroxy-N-propylbenzamide
CID 134966910

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-hydroxy-3-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[5-fluoro-2-hydroxy-3-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]ethanone (CID 111672685) is 1-[5-fluoro-2-hydroxy-3-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[5-fluoro-2-hydroxy-3-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[5-fluoro-2-hydroxy-3-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]ethanone is CC(=O)c1cc(F)cc(CN(CCCO)CC(F)(F)F)c1O.
What is the InChIKey of 1-[5-fluoro-2-hydroxy-3-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]ethanone?
The InChIKey is FEMGZWGADJJLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NO3/c1-9(21)12-6-11(15)5-10(13(12)22)7-19(3-2-4-20)8-14(16,17)18/h5-6,20,22H,2-4,7-8H2,1H3.
What are the key properties of 1-[5-fluoro-2-hydroxy-3-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]ethanone?
1-[5-fluoro-2-hydroxy-3-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]ethanone has a molecular weight of 323.29 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-hydroxy-3-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]ethanone is sourced from PubChem (CID 111672685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).