(2S,3S)-3-azido-1,1,1-trifluoro-4-phenylmethoxybutan-2-ol

C11H12F3N3O2 — CID 11054911

IUPAC(2S,3S)-3-azido-1,1,1-trifluoro-4-phenylmethoxybutan-2-ol
SMILES[N-]=[N+]=N[C@@H](COCc1ccccc1)[C@H](O)C(F)(F)F
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)10(18)9(16-17-15)7-19-6-8-4-2-1-3-5-8/h1-5,9-10,18H,6-7H2/t9-,10-/m0/s1
InChIKeyILSRHCXCPVTYGN-UWVGGRQHSA-N
MW275.23 g/mol
LogP2.81
Rot. Bonds6

About (2S,3S)-3-azido-1,1,1-trifluoro-4-phenylmethoxybutan-2-ol

(2S,3S)-3-azido-1,1,1-trifluoro-4-phenylmethoxybutan-2-ol (PubChem CID 11054911) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is (2S,3S)-3-azido-1,1,1-trifluoro-4-phenylmethoxybutan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-azido-1,1,1-trifluoro-4-phenylmethoxybutan-2-ol
PubChem CID11054911
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name(2S,3S)-3-azido-1,1,1-trifluoro-4-phenylmethoxybutan-2-ol
SMILES[N-]=[N+]=N[C@@H](COCc1ccccc1)[C@H](O)C(F)(F)F
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)10(18)9(16-17-15)7-19-6-8-4-2-1-3-5-8/h1-5,9-10,18H,6-7H2/t9-,10-/m0/s1
InChIKeyILSRHCXCPVTYGN-UWVGGRQHSA-N
XLogP2.81
TPSA78.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-azido-1,1,1-trifluoro-4-phenylmethoxybutan-2-ol?
The IUPAC name of (2S,3S)-3-azido-1,1,1-trifluoro-4-phenylmethoxybutan-2-ol (CID 11054911) is (2S,3S)-3-azido-1,1,1-trifluoro-4-phenylmethoxybutan-2-ol.
What is the SMILES notation for (2S,3S)-3-azido-1,1,1-trifluoro-4-phenylmethoxybutan-2-ol?
The canonical SMILES for (2S,3S)-3-azido-1,1,1-trifluoro-4-phenylmethoxybutan-2-ol is [N-]=[N+]=N[C@@H](COCc1ccccc1)[C@H](O)C(F)(F)F.
What is the InChIKey of (2S,3S)-3-azido-1,1,1-trifluoro-4-phenylmethoxybutan-2-ol?
The InChIKey is ILSRHCXCPVTYGN-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c12-11(13,14)10(18)9(16-17-15)7-19-6-8-4-2-1-3-5-8/h1-5,9-10,18H,6-7H2/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-3-azido-1,1,1-trifluoro-4-phenylmethoxybutan-2-ol?
(2S,3S)-3-azido-1,1,1-trifluoro-4-phenylmethoxybutan-2-ol has a molecular weight of 275.23 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-azido-1,1,1-trifluoro-4-phenylmethoxybutan-2-ol is sourced from PubChem (CID 11054911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).