4-azido-1-(2-ethoxy-5-fluorophenyl)butane-1,2-diol

C12H16FN3O3 — CID 171879785

IUPAC4-azido-1-(2-ethoxy-5-fluorophenyl)butane-1,2-diol
SMILESCCOc1ccc(F)cc1C(O)C(O)CCN=[N+]=[N-]
InChIInChI=1S/C12H16FN3O3/c1-2-19-11-4-3-8(13)7-9(11)12(18)10(17)5-6-15-16-14/h3-4,7,10,12,17-18H,2,5-6H2,1H3
InChIKeyCKELDYZRPFLUJC-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.32
Rot. Bonds7

About 4-azido-1-(2-ethoxy-5-fluorophenyl)butane-1,2-diol

4-azido-1-(2-ethoxy-5-fluorophenyl)butane-1,2-diol (PubChem CID 171879785) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-azido-1-(2-ethoxy-5-fluorophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(2-ethoxy-5-fluorophenyl)butane-1,2-diol
PubChem CID171879785
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name4-azido-1-(2-ethoxy-5-fluorophenyl)butane-1,2-diol
SMILESCCOc1ccc(F)cc1C(O)C(O)CCN=[N+]=[N-]
InChIInChI=1S/C12H16FN3O3/c1-2-19-11-4-3-8(13)7-9(11)12(18)10(17)5-6-15-16-14/h3-4,7,10,12,17-18H,2,5-6H2,1H3
InChIKeyCKELDYZRPFLUJC-UHFFFAOYSA-N
XLogP2.32
TPSA98.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol
CID 171872620
2-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879502
3-(2-ethoxy-5-fluorophenyl)-2,3-dihydroxypropanamide
CID 171868483
4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol
CID 171879758
2-amino-4-(dimethylamino)-1-(2-ethoxy-5-fluorophenyl)butan-1-ol
CID 83944016
4-(4-azido-1,2-dihydroxybutyl)-3-methoxybenzoic acid
CID 171880069
4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol
CID 171879302
4-azido-1-(2-chloro-5-hydroxyphenyl)butane-1,2-diol
CID 171879057
4-azido-1-(2-hydroxy-5-methoxyphenyl)butane-1,2-diol
CID 171879327
3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879488
4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171879991
4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol
CID 171879720

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(2-ethoxy-5-fluorophenyl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(2-ethoxy-5-fluorophenyl)butane-1,2-diol (CID 171879785) is 4-azido-1-(2-ethoxy-5-fluorophenyl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(2-ethoxy-5-fluorophenyl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(2-ethoxy-5-fluorophenyl)butane-1,2-diol is CCOc1ccc(F)cc1C(O)C(O)CCN=[N+]=[N-].
What is the InChIKey of 4-azido-1-(2-ethoxy-5-fluorophenyl)butane-1,2-diol?
The InChIKey is CKELDYZRPFLUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-2-19-11-4-3-8(13)7-9(11)12(18)10(17)5-6-15-16-14/h3-4,7,10,12,17-18H,2,5-6H2,1H3.
What are the key properties of 4-azido-1-(2-ethoxy-5-fluorophenyl)butane-1,2-diol?
4-azido-1-(2-ethoxy-5-fluorophenyl)butane-1,2-diol has a molecular weight of 269.28 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(2-ethoxy-5-fluorophenyl)butane-1,2-diol is sourced from PubChem (CID 171879785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).