5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile

C17H13F3N6O — CID 47063931

IUPAC5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1cc(NCc2nnnn2-c2ccccc2)ccc1OCC(F)(F)F
InChIInChI=1S/C17H13F3N6O/c18-17(19,20)11-27-15-7-6-13(8-12(15)9-21)22-10-16-23-24-25-26(16)14-4-2-1-3-5-14/h1-8,22H,10-11H2
InChIKeyBDAKKMNHPRVPII-UHFFFAOYSA-N
MW374.33 g/mol
LogP3.09
Rot. Bonds6

About 5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile

5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 47063931) has the molecular formula C17H13F3N6O and a molecular weight of 374.33 g/mol. Its IUPAC name is 5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID47063931
Molecular FormulaC17H13F3N6O
Molecular Weight374.33 g/mol
Exact Mass374.11
IUPAC Name5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1cc(NCc2nnnn2-c2ccccc2)ccc1OCC(F)(F)F
InChIInChI=1S/C17H13F3N6O/c18-17(19,20)11-27-15-7-6-13(8-12(15)9-21)22-10-16-23-24-25-26(16)14-4-2-1-3-5-14/h1-8,22H,10-11H2
InChIKeyBDAKKMNHPRVPII-UHFFFAOYSA-N
XLogP3.09
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile (CID 47063931) is 5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile is N#Cc1cc(NCc2nnnn2-c2ccccc2)ccc1OCC(F)(F)F.
What is the InChIKey of 5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is BDAKKMNHPRVPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O/c18-17(19,20)11-27-15-7-6-13(8-12(15)9-21)22-10-16-23-24-25-26(16)14-4-2-1-3-5-14/h1-8,22H,10-11H2.
What are the key properties of 5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile?
5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 374.33 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 47063931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).