3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol

C9H12ClFN2O2 — CID 170828108

IUPAC3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol
SMILESNCC(O)C(O)c1cc(Cl)cc(F)c1N
InChIInChI=1S/C9H12ClFN2O2/c10-4-1-5(8(13)6(11)2-4)9(15)7(14)3-12/h1-2,7,9,14-15H,3,12-13H2
InChIKeyVQFXOXFABKYZBD-UHFFFAOYSA-N
MW234.66 g/mol
LogP0.41
Rot. Bonds3

About 3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol

3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol (PubChem CID 170828108) has the molecular formula C9H12ClFN2O2 and a molecular weight of 234.66 g/mol. Its IUPAC name is 3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol
PubChem CID170828108
Molecular FormulaC9H12ClFN2O2
Molecular Weight234.66 g/mol
Exact Mass234.06
IUPAC Name3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol
SMILESNCC(O)C(O)c1cc(Cl)cc(F)c1N
InChIInChI=1S/C9H12ClFN2O2/c10-4-1-5(8(13)6(11)2-4)9(15)7(14)3-12/h1-2,7,9,14-15H,3,12-13H2
InChIKeyVQFXOXFABKYZBD-UHFFFAOYSA-N
XLogP0.41
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.66
LogP ≤ 50.41
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-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol
CID 170819947
1-(2-amino-5-chloro-3-fluorophenyl)-4-chlorobutane-1,2-diol
CID 171893871
tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832186
1-(5-chloro-3-fluoro-2-hydroxyphenyl)propane-1,2,3-triol
CID 170817814
3-amino-1-(2-chloro-3,6-difluorophenyl)propane-1,2-diol
CID 170829227
1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone
CID 170828348
4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid
CID 170828597
3-amino-1-(5-chloro-2-fluoro-4-pyridinyl)propane-1,2-diol
CID 170829115
1-(2-amino-3,5-dichlorophenyl)-4-bromobutane-1,2-diol
CID 171892078
3-amino-1-(5-chloro-2,3-difluorophenyl)propan-1-ol
CID 84788316
1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171874048
3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde
CID 170827947

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol?
The IUPAC name of 3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol (CID 170828108) is 3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol.
What is the SMILES notation for 3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol?
The canonical SMILES for 3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol is NCC(O)C(O)c1cc(Cl)cc(F)c1N.
What is the InChIKey of 3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol?
The InChIKey is VQFXOXFABKYZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN2O2/c10-4-1-5(8(13)6(11)2-4)9(15)7(14)3-12/h1-2,7,9,14-15H,3,12-13H2.
What are the key properties of 3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol?
3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol has a molecular weight of 234.66 g/mol, XLogP of 0.41, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol is sourced from PubChem (CID 170828108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).