3-amino-1-(2-chloro-3,6-difluorophenyl)propane-1,2-diol

C9H10ClF2NO2 — CID 170829227

IUPAC3-amino-1-(2-chloro-3,6-difluorophenyl)propane-1,2-diol
SMILESNCC(O)C(O)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C9H10ClF2NO2/c10-8-5(12)2-1-4(11)7(8)9(15)6(14)3-13/h1-2,6,9,14-15H,3,13H2
InChIKeyPPNMVGPCMZTGDP-UHFFFAOYSA-N
MW237.63 g/mol
LogP0.97
Rot. Bonds3

About 3-amino-1-(2-chloro-3,6-difluorophenyl)propane-1,2-diol

3-amino-1-(2-chloro-3,6-difluorophenyl)propane-1,2-diol (PubChem CID 170829227) has the molecular formula C9H10ClF2NO2 and a molecular weight of 237.63 g/mol. Its IUPAC name is 3-amino-1-(2-chloro-3,6-difluorophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-(2-chloro-3,6-difluorophenyl)propane-1,2-diol
PubChem CID170829227
Molecular FormulaC9H10ClF2NO2
Molecular Weight237.63 g/mol
Exact Mass237.04
IUPAC Name3-amino-1-(2-chloro-3,6-difluorophenyl)propane-1,2-diol
SMILESNCC(O)C(O)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C9H10ClF2NO2/c10-8-5(12)2-1-4(11)7(8)9(15)6(14)3-13/h1-2,6,9,14-15H,3,13H2
InChIKeyPPNMVGPCMZTGDP-UHFFFAOYSA-N
XLogP0.97
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.63
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-1-hydroxyethyl)-3-chloro-4-fluorophenol
CID 83882618
3-amino-1-(2,6-dichlorophenyl)propane-1,2-diol
CID 170827623
3-(2-amino-1-hydroxyethyl)-2-chloro-4-fluorophenol
CID 84778809
(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine
CID 124707711
(1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol
CID 171269644
3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol
CID 170828108
(2R,3R)-3-amino-3-(2-chloro-3,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 171263961
(2S)-2-(2-chloro-3,6-difluorophenyl)-2-hydroxyacetic acid
CID 131460711
4-amino-1-(2,6-difluorophenyl)butane-1,2-diol
CID 171880830
2-(2-chloro-3,6-difluorophenyl)propan-1-ol
CID 117295344
2-amino-1-(3-chloro-6-fluoro-2-methylphenyl)ethanol
CID 84777619
4-amino-1-(3-amino-2,6-difluorophenyl)butane-1,2-diol
CID 171881323

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-chloro-3,6-difluorophenyl)propane-1,2-diol?
The IUPAC name of 3-amino-1-(2-chloro-3,6-difluorophenyl)propane-1,2-diol (CID 170829227) is 3-amino-1-(2-chloro-3,6-difluorophenyl)propane-1,2-diol.
What is the SMILES notation for 3-amino-1-(2-chloro-3,6-difluorophenyl)propane-1,2-diol?
The canonical SMILES for 3-amino-1-(2-chloro-3,6-difluorophenyl)propane-1,2-diol is NCC(O)C(O)c1c(F)ccc(F)c1Cl.
What is the InChIKey of 3-amino-1-(2-chloro-3,6-difluorophenyl)propane-1,2-diol?
The InChIKey is PPNMVGPCMZTGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF2NO2/c10-8-5(12)2-1-4(11)7(8)9(15)6(14)3-13/h1-2,6,9,14-15H,3,13H2.
What are the key properties of 3-amino-1-(2-chloro-3,6-difluorophenyl)propane-1,2-diol?
3-amino-1-(2-chloro-3,6-difluorophenyl)propane-1,2-diol has a molecular weight of 237.63 g/mol, XLogP of 0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-chloro-3,6-difluorophenyl)propane-1,2-diol is sourced from PubChem (CID 170829227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).