2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzonitrile

C10H6F3N5O — CID 85196378

IUPAC2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzonitrile
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1C#N
InChIInChI=1S/C10H6F3N5O/c1-19-8-3-2-7(4-6(8)5-14)18-9(10(11,12)13)15-16-17-18/h2-4H,1H3
InChIKeyPBDZBVCBSMNEKB-UHFFFAOYSA-N
MW269.19 g/mol
LogP1.56
Rot. Bonds2

About 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzonitrile

2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzonitrile (PubChem CID 85196378) has the molecular formula C10H6F3N5O and a molecular weight of 269.19 g/mol. Its IUPAC name is 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzonitrile
PubChem CID85196378
Molecular FormulaC10H6F3N5O
Molecular Weight269.19 g/mol
Exact Mass269.05
IUPAC Name2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzonitrile
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1C#N
InChIInChI=1S/C10H6F3N5O/c1-19-8-3-2-7(4-6(8)5-14)18-9(10(11,12)13)15-16-17-18/h2-4H,1H3
InChIKeyPBDZBVCBSMNEKB-UHFFFAOYSA-N
XLogP1.56
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzonitrile?
The IUPAC name of 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzonitrile (CID 85196378) is 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzonitrile is COc1ccc(-n2nnnc2C(F)(F)F)cc1C#N.
What is the InChIKey of 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzonitrile?
The InChIKey is PBDZBVCBSMNEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N5O/c1-19-8-3-2-7(4-6(8)5-14)18-9(10(11,12)13)15-16-17-18/h2-4H,1H3.
What are the key properties of 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzonitrile?
2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzonitrile has a molecular weight of 269.19 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzonitrile is sourced from PubChem (CID 85196378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).