azido-[2-(3,3,3-trifluoropropyl)phenyl]methanolate

C10H8F3N3O — CID 138980318

IUPACazido-[2-(3,3,3-trifluoropropyl)phenyl]methanolate
SMILES[N-]=[N+]=NC([O-])c1ccccc1[CH+]CC(F)(F)F
InChIInChI=1S/C10H8F3N3O/c11-10(12,13)6-5-7-3-1-2-4-8(7)9(17)15-16-14/h1-5,9H,6H2
InChIKeyKEZRQGAAXWIAMS-UHFFFAOYSA-N
MW243.19 g/mol
LogP2.86
Rot. Bonds4

About azido-[2-(3,3,3-trifluoropropyl)phenyl]methanolate

azido-[2-(3,3,3-trifluoropropyl)phenyl]methanolate (PubChem CID 138980318) has the molecular formula C10H8F3N3O and a molecular weight of 243.19 g/mol. Its IUPAC name is azido-[2-(3,3,3-trifluoropropyl)phenyl]methanolate.

Molecular Properties

Compound Nameazido-[2-(3,3,3-trifluoropropyl)phenyl]methanolate
PubChem CID138980318
Molecular FormulaC10H8F3N3O
Molecular Weight243.19 g/mol
Exact Mass243.06
IUPAC Nameazido-[2-(3,3,3-trifluoropropyl)phenyl]methanolate
SMILES[N-]=[N+]=NC([O-])c1ccccc1[CH+]CC(F)(F)F
InChIInChI=1S/C10H8F3N3O/c11-10(12,13)6-5-7-3-1-2-4-8(7)9(17)15-16-14/h1-5,9H,6H2
InChIKeyKEZRQGAAXWIAMS-UHFFFAOYSA-N
XLogP2.86
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 52.86
H-Bond Donors ≤ 50
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(1S,3S)-1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran
CID 132561257
1-Azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran
CID 138980551
[2-Azido-1-(trifluoromethoxy)ethyl]benzene
CID 149735994
Methoxy benzyl azide
CID 11217423
[2-(Azidomethyl)phenyl]methanol
CID 11378674
(2R,3S)-3-azido-1,1,1-trifluoro-3-(2-methylphenyl)propan-2-ol
CID 101616023
3-Azido-1,1,1-trifluoro-2-(2-methylphenyl)propan-2-ol
CID 21018273
[1-Azido-2-(2,2,2-trifluoroethoxy)ethyl]benzene
CID 58187056
[[2-(Aminomethyl)-6-(fluoromethyl)phenyl]-difluoromethyl] hypofluorite
CID 60008770
1-(Azidomethyl)-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene
CID 86643564
[2-(Aminomethyl)-6-(trifluoromethyl)phenyl]methanol
CID 134471033
Azido-(2-ethenylphenyl)methanolate
CID 138980156

Frequently Asked Questions

What is the IUPAC name of azido-[2-(3,3,3-trifluoropropyl)phenyl]methanolate?
The IUPAC name of azido-[2-(3,3,3-trifluoropropyl)phenyl]methanolate (CID 138980318) is azido-[2-(3,3,3-trifluoropropyl)phenyl]methanolate.
What is the SMILES notation for azido-[2-(3,3,3-trifluoropropyl)phenyl]methanolate?
The canonical SMILES for azido-[2-(3,3,3-trifluoropropyl)phenyl]methanolate is [N-]=[N+]=NC([O-])c1ccccc1[CH+]CC(F)(F)F.
What is the InChIKey of azido-[2-(3,3,3-trifluoropropyl)phenyl]methanolate?
The InChIKey is KEZRQGAAXWIAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O/c11-10(12,13)6-5-7-3-1-2-4-8(7)9(17)15-16-14/h1-5,9H,6H2.
What are the key properties of azido-[2-(3,3,3-trifluoropropyl)phenyl]methanolate?
azido-[2-(3,3,3-trifluoropropyl)phenyl]methanolate has a molecular weight of 243.19 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azido-[2-(3,3,3-trifluoropropyl)phenyl]methanolate is sourced from PubChem (CID 138980318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).