4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol

C10H10ClF2N3O2 — CID 171879291

IUPAC4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C10H10ClF2N3O2/c11-9-6(12)3-5(4-7(9)13)10(18)8(17)1-2-15-16-14/h3-4,8,10,17-18H,1-2H2
InChIKeyASGSUKUVOIVOGR-UHFFFAOYSA-N
MW277.66 g/mol
LogP2.71
Rot. Bonds5

About 4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol

4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol (PubChem CID 171879291) has the molecular formula C10H10ClF2N3O2 and a molecular weight of 277.66 g/mol. Its IUPAC name is 4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol
PubChem CID171879291
Molecular FormulaC10H10ClF2N3O2
Molecular Weight277.66 g/mol
Exact Mass277.04
IUPAC Name4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C10H10ClF2N3O2/c11-9-6(12)3-5(4-7(9)13)10(18)8(17)1-2-15-16-14/h3-4,8,10,17-18H,1-2H2
InChIKeyASGSUKUVOIVOGR-UHFFFAOYSA-N
XLogP2.71
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.66
LogP ≤ 52.71
H-Bond Donors ≤ 52
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol
CID 171880550
4-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171879385
4-azido-1-(3-fluoro-4-hydrazinylphenyl)butane-1,2-diol
CID 171879429
4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171878904
4-azido-1-(2-fluoropyrimidin-5-yl)butane-1,2-diol
CID 171878905
4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol
CID 171879720
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
4-azido-1-(2,6-difluoro-4-hydroxyphenyl)butane-1,2-diol
CID 171879424
1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol
CID 171879542
1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890043
3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol
CID 170825846
4-azido-1-(5-chloro-2-hydroxyphenyl)butane-1,2-diol
CID 171879065

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol (CID 171879291) is 4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1cc(F)c(Cl)c(F)c1.
What is the InChIKey of 4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol?
The InChIKey is ASGSUKUVOIVOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF2N3O2/c11-9-6(12)3-5(4-7(9)13)10(18)8(17)1-2-15-16-14/h3-4,8,10,17-18H,1-2H2.
What are the key properties of 4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol?
4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol has a molecular weight of 277.66 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol is sourced from PubChem (CID 171879291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).