(2S)-1-azido-3-(2,4,5-trifluorophenyl)propan-2-ol

C9H8F3N3O — CID 58058022

IUPAC(2S)-1-azido-3-(2,4,5-trifluorophenyl)propan-2-ol
SMILES[N-]=[N+]=NC[C@@H](O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C9H8F3N3O/c10-7-3-9(12)8(11)2-5(7)1-6(16)4-14-15-13/h2-3,6,16H,1,4H2/t6-/m0/s1
InChIKeyHHMADUNKNVWYFC-LURJTMIESA-N
MW231.18 g/mol
LogP2.32
Rot. Bonds4

About (2S)-1-azido-3-(2,4,5-trifluorophenyl)propan-2-ol

(2S)-1-azido-3-(2,4,5-trifluorophenyl)propan-2-ol (PubChem CID 58058022) has the molecular formula C9H8F3N3O and a molecular weight of 231.18 g/mol. Its IUPAC name is (2S)-1-azido-3-(2,4,5-trifluorophenyl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-azido-3-(2,4,5-trifluorophenyl)propan-2-ol
PubChem CID58058022
Molecular FormulaC9H8F3N3O
Molecular Weight231.18 g/mol
Exact Mass231.06
IUPAC Name(2S)-1-azido-3-(2,4,5-trifluorophenyl)propan-2-ol
SMILES[N-]=[N+]=NC[C@@H](O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C9H8F3N3O/c10-7-3-9(12)8(11)2-5(7)1-6(16)4-14-15-13/h2-3,6,16H,1,4H2/t6-/m0/s1
InChIKeyHHMADUNKNVWYFC-LURJTMIESA-N
XLogP2.32
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-azido-3-(2,4,5-trifluorophenyl)propan-2-ol?
The IUPAC name of (2S)-1-azido-3-(2,4,5-trifluorophenyl)propan-2-ol (CID 58058022) is (2S)-1-azido-3-(2,4,5-trifluorophenyl)propan-2-ol.
What is the SMILES notation for (2S)-1-azido-3-(2,4,5-trifluorophenyl)propan-2-ol?
The canonical SMILES for (2S)-1-azido-3-(2,4,5-trifluorophenyl)propan-2-ol is [N-]=[N+]=NC[C@@H](O)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (2S)-1-azido-3-(2,4,5-trifluorophenyl)propan-2-ol?
The InChIKey is HHMADUNKNVWYFC-LURJTMIESA-N. The full InChI is InChI=1S/C9H8F3N3O/c10-7-3-9(12)8(11)2-5(7)1-6(16)4-14-15-13/h2-3,6,16H,1,4H2/t6-/m0/s1.
What are the key properties of (2S)-1-azido-3-(2,4,5-trifluorophenyl)propan-2-ol?
(2S)-1-azido-3-(2,4,5-trifluorophenyl)propan-2-ol has a molecular weight of 231.18 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-azido-3-(2,4,5-trifluorophenyl)propan-2-ol is sourced from PubChem (CID 58058022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).