1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol

C11H13F3N4O2 — CID 171880116

IUPAC1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C11H13F3N4O2/c12-11(13,14)6-1-2-8(15)7(5-6)10(20)9(19)3-4-17-18-16/h1-2,5,9-10,19-20H,3-4,15H2
InChIKeyHKTBIFYYZOXURS-UHFFFAOYSA-N
MW290.25 g/mol
LogP2.38
Rot. Bonds5

About 1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol

1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol (PubChem CID 171880116) has the molecular formula C11H13F3N4O2 and a molecular weight of 290.25 g/mol. Its IUPAC name is 1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol.

Molecular Properties

Compound Name1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol
PubChem CID171880116
Molecular FormulaC11H13F3N4O2
Molecular Weight290.25 g/mol
Exact Mass290.10
IUPAC Name1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C11H13F3N4O2/c12-11(13,14)6-1-2-8(15)7(5-6)10(20)9(19)3-4-17-18-16/h1-2,5,9-10,19-20H,3-4,15H2
InChIKeyHKTBIFYYZOXURS-UHFFFAOYSA-N
XLogP2.38
TPSA115.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874743
1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol
CID 170826678
1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890868
3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870881
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
CID 171879233
2-amino-1-[2-amino-5-(trifluoromethyl)phenyl]propan-1-ol
CID 105494015
1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol
CID 171879542
4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171879991
3-azido-1-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170826888
4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde
CID 171880337
4-azido-1-(2-chloro-5-hydroxyphenyl)butane-1,2-diol
CID 171879057
1-(2-amino-5-chlorophenyl)-3-azidopropane-1,2-diol
CID 170825722

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol?
The IUPAC name of 1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol (CID 171880116) is 1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol.
What is the SMILES notation for 1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol?
The canonical SMILES for 1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1cc(C(F)(F)F)ccc1N.
What is the InChIKey of 1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol?
The InChIKey is HKTBIFYYZOXURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2/c12-11(13,14)6-1-2-8(15)7(5-6)10(20)9(19)3-4-17-18-16/h1-2,5,9-10,19-20H,3-4,15H2.
What are the key properties of 1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol?
1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol has a molecular weight of 290.25 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol is sourced from PubChem (CID 171880116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).