(2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol

C9H10F3NO2 — CID 118888699

IUPAC(2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C(O)O
InChIInChI=1S/C9H10F3NO2/c10-5-3-7(12)6(11)1-4(5)2-8(13)9(14)15/h1,3,8-9,14-15H,2,13H2/t8-/m1/s1
InChIKeyNOKJXBBLWVVODG-MRVPVSSYSA-N
MW221.18 g/mol
LogP0.28
Rot. Bonds3

About (2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol

(2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol (PubChem CID 118888699) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is (2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol.

Molecular Properties

Compound Name(2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol
PubChem CID118888699
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name(2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C(O)O
InChIInChI=1S/C9H10F3NO2/c10-5-3-7(12)6(11)1-4(5)2-8(13)9(14)15/h1,3,8-9,14-15H,2,13H2/t8-/m1/s1
InChIKeyNOKJXBBLWVVODG-MRVPVSSYSA-N
XLogP0.28
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2,4,5-trifluorophenyl)propan-1-ol
CID 130874631
3-amino-1-(methylamino)-4-(2,4,5-trifluorophenyl)butan-1-ol
CID 123927783
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990
4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
3-amino-2-methyl-4-(2,4,5-trifluorophenyl)butanoic acid;2-methyl-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]but-3-enoic acid
CID 175279746
(2R)-2-azaniumyl-3-(2,4,5-trifluorophenyl)propanoate
CID 7016597
CID 90171123
CID 90171123
2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol
CID 135188548
[2-(2-aminopropyl)-4,5-difluorophenyl]methanol
CID 117289921
2-[(2S,3R)-3-amino-2-hydroxy-4-(2,4,5-trifluorophenyl)butyl]-N-tert-butyl-4-(trifluoromethyl)benzamide
CID 89475569
butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate
CID 129041483

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol?
The IUPAC name of (2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol (CID 118888699) is (2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol.
What is the SMILES notation for (2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol?
The canonical SMILES for (2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol is N[C@H](Cc1cc(F)c(F)cc1F)C(O)O.
What is the InChIKey of (2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol?
The InChIKey is NOKJXBBLWVVODG-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H10F3NO2/c10-5-3-7(12)6(11)1-4(5)2-8(13)9(14)15/h1,3,8-9,14-15H,2,13H2/t8-/m1/s1.
What are the key properties of (2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol?
(2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol has a molecular weight of 221.18 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol is sourced from PubChem (CID 118888699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).