1-(3-amino-4-fluorophenyl)butane-1,2,4-triol

C10H14FNO3 — CID 171872014

IUPAC1-(3-amino-4-fluorophenyl)butane-1,2,4-triol
SMILESNc1cc(C(O)C(O)CCO)ccc1F
InChIInChI=1S/C10H14FNO3/c11-7-2-1-6(5-8(7)12)10(15)9(14)3-4-13/h1-2,5,9-10,13-15H,3-4,12H2
InChIKeySLXYNNKJFLMPRP-UHFFFAOYSA-N
MW215.22 g/mol
LogP0.18
Rot. Bonds4

About 1-(3-amino-4-fluorophenyl)butane-1,2,4-triol

1-(3-amino-4-fluorophenyl)butane-1,2,4-triol (PubChem CID 171872014) has the molecular formula C10H14FNO3 and a molecular weight of 215.22 g/mol. Its IUPAC name is 1-(3-amino-4-fluorophenyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(3-amino-4-fluorophenyl)butane-1,2,4-triol
PubChem CID171872014
Molecular FormulaC10H14FNO3
Molecular Weight215.22 g/mol
Exact Mass215.10
IUPAC Name1-(3-amino-4-fluorophenyl)butane-1,2,4-triol
SMILESNc1cc(C(O)C(O)CCO)ccc1F
InChIInChI=1S/C10H14FNO3/c11-7-2-1-6(5-8(7)12)10(15)9(14)3-4-13/h1-2,5,9-10,13-15H,3-4,12H2
InChIKeySLXYNNKJFLMPRP-UHFFFAOYSA-N
XLogP0.18
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol
CID 171872202
1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol
CID 171871880
(1S,2S)-2-amino-1-(3-amino-4-fluorophenyl)butan-1-ol
CID 131049371
1-(4-fluorophenyl)butane-1,2,4-triol
CID 171871723
1-(3,5-difluoro-4-hydroxyphenyl)butane-1,2,4-triol
CID 171872261
(2R)-2-amino-2-(3-amino-4-fluorophenyl)ethanol
CID 66513607
3-(3-amino-4-fluorophenyl)-2,3-dihydroxypropanamide
CID 171867878
1-(6-amino-5-fluoro-3-pyridinyl)butane-1,2,4-triol
CID 171871936
(1S)-1-(3-amino-4-fluorophenyl)ethanol
CID 70331602
1-(2-fluoro-4-pyridinyl)butane-1,2,4-triol
CID 171871784
1-(2,5-difluorophenyl)butane-1,2,4-triol
CID 171871871
1-(3,4-difluoro-5-hydroxyphenyl)butane-1,2,4-triol
CID 171872253

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-fluorophenyl)butane-1,2,4-triol?
The IUPAC name of 1-(3-amino-4-fluorophenyl)butane-1,2,4-triol (CID 171872014) is 1-(3-amino-4-fluorophenyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(3-amino-4-fluorophenyl)butane-1,2,4-triol?
The canonical SMILES for 1-(3-amino-4-fluorophenyl)butane-1,2,4-triol is Nc1cc(C(O)C(O)CCO)ccc1F.
What is the InChIKey of 1-(3-amino-4-fluorophenyl)butane-1,2,4-triol?
The InChIKey is SLXYNNKJFLMPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO3/c11-7-2-1-6(5-8(7)12)10(15)9(14)3-4-13/h1-2,5,9-10,13-15H,3-4,12H2.
What are the key properties of 1-(3-amino-4-fluorophenyl)butane-1,2,4-triol?
1-(3-amino-4-fluorophenyl)butane-1,2,4-triol has a molecular weight of 215.22 g/mol, XLogP of 0.18, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-fluorophenyl)butane-1,2,4-triol is sourced from PubChem (CID 171872014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).