4-[5-(chloromethyl)tetrazol-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile

C11H7ClF3N5 — CID 66654662

IUPAC4-[5-(chloromethyl)tetrazol-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1c(-n2nnnc2CCl)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C11H7ClF3N5/c1-6-8(20-9(4-12)17-18-19-20)3-2-7(5-16)10(6)11(13,14)15/h2-3H,4H2,1H3
InChIKeyRHECMQLOQMUTGY-UHFFFAOYSA-N
MW301.66 g/mol
LogP2.60
Rot. Bonds2

About 4-[5-(chloromethyl)tetrazol-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile

4-[5-(chloromethyl)tetrazol-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile (PubChem CID 66654662) has the molecular formula C11H7ClF3N5 and a molecular weight of 301.66 g/mol. Its IUPAC name is 4-[5-(chloromethyl)tetrazol-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-(chloromethyl)tetrazol-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile
PubChem CID66654662
Molecular FormulaC11H7ClF3N5
Molecular Weight301.66 g/mol
Exact Mass301.03
IUPAC Name4-[5-(chloromethyl)tetrazol-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1c(-n2nnnc2CCl)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C11H7ClF3N5/c1-6-8(20-9(4-12)17-18-19-20)3-2-7(5-16)10(6)11(13,14)15/h2-3H,4H2,1H3
InChIKeyRHECMQLOQMUTGY-UHFFFAOYSA-N
XLogP2.60
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.66
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(chloromethyl)tetrazol-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-(chloromethyl)tetrazol-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile (CID 66654662) is 4-[5-(chloromethyl)tetrazol-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-(chloromethyl)tetrazol-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-(chloromethyl)tetrazol-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile is Cc1c(-n2nnnc2CCl)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 4-[5-(chloromethyl)tetrazol-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is RHECMQLOQMUTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N5/c1-6-8(20-9(4-12)17-18-19-20)3-2-7(5-16)10(6)11(13,14)15/h2-3H,4H2,1H3.
What are the key properties of 4-[5-(chloromethyl)tetrazol-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile?
4-[5-(chloromethyl)tetrazol-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 301.66 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(chloromethyl)tetrazol-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 66654662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).