2-hydroxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde;4-[5-(trifluoromethyl)tetrazol-1-yl]phenol

C17H10F6N8O3 — CID 160565992

IUPAC2-hydroxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde;4-[5-(trifluoromethyl)tetrazol-1-yl]phenol
SMILESO=Cc1cc(-n2nnnc2C(F)(F)F)ccc1O.Oc1ccc(-n2nnnc2C(F)(F)F)cc1
InChIInChI=1S/C9H5F3N4O2.C8H5F3N4O/c10-9(11,12)8-13-14-15-16(8)6-1-2-7(18)5(3-6)4-17;9-8(10,11)7-12-13-14-15(7)5-1-3-6(16)4-2-5/h1-4,18H;1-4,16H
InChIKeyQZXSAHDKKXRJCI-UHFFFAOYSA-N
MW488.31 g/mol
LogP2.59
Rot. Bonds3

About 2-hydroxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde;4-[5-(trifluoromethyl)tetrazol-1-yl]phenol

2-hydroxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde;4-[5-(trifluoromethyl)tetrazol-1-yl]phenol (PubChem CID 160565992) has the molecular formula C17H10F6N8O3 and a molecular weight of 488.31 g/mol. Its IUPAC name is 2-hydroxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde;4-[5-(trifluoromethyl)tetrazol-1-yl]phenol.

Molecular Properties

Compound Name2-hydroxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde;4-[5-(trifluoromethyl)tetrazol-1-yl]phenol
PubChem CID160565992
Molecular FormulaC17H10F6N8O3
Molecular Weight488.31 g/mol
Exact Mass488.08
IUPAC Name2-hydroxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde;4-[5-(trifluoromethyl)tetrazol-1-yl]phenol
SMILESO=Cc1cc(-n2nnnc2C(F)(F)F)ccc1O.Oc1ccc(-n2nnnc2C(F)(F)F)cc1
InChIInChI=1S/C9H5F3N4O2.C8H5F3N4O/c10-9(11,12)8-13-14-15-16(8)6-1-2-7(18)5(3-6)4-17;9-8(10,11)7-12-13-14-15(7)5-1-3-6(16)4-2-5/h1-4,18H;1-4,16H
InChIKeyQZXSAHDKKXRJCI-UHFFFAOYSA-N
XLogP2.59
TPSA144.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.31
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde;4-[5-(trifluoromethyl)tetrazol-1-yl]phenol?
The IUPAC name of 2-hydroxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde;4-[5-(trifluoromethyl)tetrazol-1-yl]phenol (CID 160565992) is 2-hydroxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde;4-[5-(trifluoromethyl)tetrazol-1-yl]phenol.
What is the SMILES notation for 2-hydroxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde;4-[5-(trifluoromethyl)tetrazol-1-yl]phenol?
The canonical SMILES for 2-hydroxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde;4-[5-(trifluoromethyl)tetrazol-1-yl]phenol is O=Cc1cc(-n2nnnc2C(F)(F)F)ccc1O.Oc1ccc(-n2nnnc2C(F)(F)F)cc1.
What is the InChIKey of 2-hydroxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde;4-[5-(trifluoromethyl)tetrazol-1-yl]phenol?
The InChIKey is QZXSAHDKKXRJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4O2.C8H5F3N4O/c10-9(11,12)8-13-14-15-16(8)6-1-2-7(18)5(3-6)4-17;9-8(10,11)7-12-13-14-15(7)5-1-3-6(16)4-2-5/h1-4,18H;1-4,16H.
What are the key properties of 2-hydroxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde;4-[5-(trifluoromethyl)tetrazol-1-yl]phenol?
2-hydroxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde;4-[5-(trifluoromethyl)tetrazol-1-yl]phenol has a molecular weight of 488.31 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde;4-[5-(trifluoromethyl)tetrazol-1-yl]phenol is sourced from PubChem (CID 160565992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).