1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone

C11H14FNO3 — CID 170828348

IUPAC1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(F)c(C(O)C(O)CN)c1
InChIInChI=1S/C11H14FNO3/c1-6(14)7-2-3-9(12)8(4-7)11(16)10(15)5-13/h2-4,10-11,15-16H,5,13H2,1H3
InChIKeyYANWMNPIEONMCM-UHFFFAOYSA-N
MW227.23 g/mol
LogP0.38
Rot. Bonds4

About 1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone

1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone (PubChem CID 170828348) has the molecular formula C11H14FNO3 and a molecular weight of 227.23 g/mol. Its IUPAC name is 1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone
PubChem CID170828348
Molecular FormulaC11H14FNO3
Molecular Weight227.23 g/mol
Exact Mass227.10
IUPAC Name1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(F)c(C(O)C(O)CN)c1
InChIInChI=1S/C11H14FNO3/c1-6(14)7-2-3-9(12)8(4-7)11(16)10(15)5-13/h2-4,10-11,15-16H,5,13H2,1H3
InChIKeyYANWMNPIEONMCM-UHFFFAOYSA-N
XLogP0.38
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171881807
3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde
CID 170827947
1-[3-[(2S)-1,1-difluoropropan-2-yl]-4-fluorophenyl]ethanone
CID 126565552
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid
CID 170828381
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
CID 171895857
3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170828896
methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171894350
3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid
CID 170828286
1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone
CID 170820216
3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol
CID 170828108
2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid
CID 170828561
1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862521

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone?
The IUPAC name of 1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone (CID 170828348) is 1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone.
What is the SMILES notation for 1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone?
The canonical SMILES for 1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone is CC(=O)c1ccc(F)c(C(O)C(O)CN)c1.
What is the InChIKey of 1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone?
The InChIKey is YANWMNPIEONMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-6(14)7-2-3-9(12)8(4-7)11(16)10(15)5-13/h2-4,10-11,15-16H,5,13H2,1H3.
What are the key properties of 1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone?
1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone has a molecular weight of 227.23 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone is sourced from PubChem (CID 170828348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).