1-(2-chloro-4,6-difluorophenyl)-5-(1-chloroethyl)tetrazole

C9H6Cl2F2N4 — CID 103084640

IUPAC1-(2-chloro-4,6-difluorophenyl)-5-(1-chloroethyl)tetrazole
SMILESCC(Cl)c1nnnn1-c1c(F)cc(F)cc1Cl
InChIInChI=1S/C9H6Cl2F2N4/c1-4(10)9-14-15-16-17(9)8-6(11)2-5(12)3-7(8)13/h2-4H,1H3
InChIKeyROTIXVTZMNYTHA-UHFFFAOYSA-N
MW279.08 g/mol
LogP2.89
Rot. Bonds2

About 1-(2-chloro-4,6-difluorophenyl)-5-(1-chloroethyl)tetrazole

1-(2-chloro-4,6-difluorophenyl)-5-(1-chloroethyl)tetrazole (PubChem CID 103084640) has the molecular formula C9H6Cl2F2N4 and a molecular weight of 279.08 g/mol. Its IUPAC name is 1-(2-chloro-4,6-difluorophenyl)-5-(1-chloroethyl)tetrazole.

Molecular Properties

Compound Name1-(2-chloro-4,6-difluorophenyl)-5-(1-chloroethyl)tetrazole
PubChem CID103084640
Molecular FormulaC9H6Cl2F2N4
Molecular Weight279.08 g/mol
Exact Mass277.99
IUPAC Name1-(2-chloro-4,6-difluorophenyl)-5-(1-chloroethyl)tetrazole
SMILESCC(Cl)c1nnnn1-c1c(F)cc(F)cc1Cl
InChIInChI=1S/C9H6Cl2F2N4/c1-4(10)9-14-15-16-17(9)8-6(11)2-5(12)3-7(8)13/h2-4H,1H3
InChIKeyROTIXVTZMNYTHA-UHFFFAOYSA-N
XLogP2.89
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(2-chloro-4,6-difluorophenyl)-5-(1-chloroethyl)tetrazole?
The IUPAC name of 1-(2-chloro-4,6-difluorophenyl)-5-(1-chloroethyl)tetrazole (CID 103084640) is 1-(2-chloro-4,6-difluorophenyl)-5-(1-chloroethyl)tetrazole.
What is the SMILES notation for 1-(2-chloro-4,6-difluorophenyl)-5-(1-chloroethyl)tetrazole?
The canonical SMILES for 1-(2-chloro-4,6-difluorophenyl)-5-(1-chloroethyl)tetrazole is CC(Cl)c1nnnn1-c1c(F)cc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,6-difluorophenyl)-5-(1-chloroethyl)tetrazole?
The InChIKey is ROTIXVTZMNYTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F2N4/c1-4(10)9-14-15-16-17(9)8-6(11)2-5(12)3-7(8)13/h2-4H,1H3.
What are the key properties of 1-(2-chloro-4,6-difluorophenyl)-5-(1-chloroethyl)tetrazole?
1-(2-chloro-4,6-difluorophenyl)-5-(1-chloroethyl)tetrazole has a molecular weight of 279.08 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-difluorophenyl)-5-(1-chloroethyl)tetrazole is sourced from PubChem (CID 103084640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).