1-(2,4-dichloro-5-phenylmethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]tetrazole

C21H13Cl2F3N4O — CID 3812719

IUPAC1-(2,4-dichloro-5-phenylmethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]tetrazole
SMILESFC(F)(F)c1cccc(-c2nnnn2-c2cc(OCc3ccccc3)c(Cl)cc2Cl)c1
InChIInChI=1S/C21H13Cl2F3N4O/c22-16-10-17(23)19(31-12-13-5-2-1-3-6-13)11-18(16)30-20(27-28-29-30)14-7-4-8-15(9-14)21(24,25)26/h1-11H,12H2
InChIKeyFPRPHNXVXPLLTG-UHFFFAOYSA-N
MW465.26 g/mol
LogP6.23
Rot. Bonds5

About 1-(2,4-dichloro-5-phenylmethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]tetrazole

1-(2,4-dichloro-5-phenylmethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]tetrazole (PubChem CID 3812719) has the molecular formula C21H13Cl2F3N4O and a molecular weight of 465.26 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-phenylmethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]tetrazole.

Molecular Properties

Compound Name1-(2,4-dichloro-5-phenylmethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]tetrazole
PubChem CID3812719
Molecular FormulaC21H13Cl2F3N4O
Molecular Weight465.26 g/mol
Exact Mass464.04
IUPAC Name1-(2,4-dichloro-5-phenylmethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]tetrazole
SMILESFC(F)(F)c1cccc(-c2nnnn2-c2cc(OCc3ccccc3)c(Cl)cc2Cl)c1
InChIInChI=1S/C21H13Cl2F3N4O/c22-16-10-17(23)19(31-12-13-5-2-1-3-6-13)11-18(16)30-20(27-28-29-30)14-7-4-8-15(9-14)21(24,25)26/h1-11H,12H2
InChIKeyFPRPHNXVXPLLTG-UHFFFAOYSA-N
XLogP6.23
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.26
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-phenylmethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]tetrazole?
The IUPAC name of 1-(2,4-dichloro-5-phenylmethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]tetrazole (CID 3812719) is 1-(2,4-dichloro-5-phenylmethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]tetrazole.
What is the SMILES notation for 1-(2,4-dichloro-5-phenylmethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]tetrazole?
The canonical SMILES for 1-(2,4-dichloro-5-phenylmethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]tetrazole is FC(F)(F)c1cccc(-c2nnnn2-c2cc(OCc3ccccc3)c(Cl)cc2Cl)c1.
What is the InChIKey of 1-(2,4-dichloro-5-phenylmethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]tetrazole?
The InChIKey is FPRPHNXVXPLLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N4O/c22-16-10-17(23)19(31-12-13-5-2-1-3-6-13)11-18(16)30-20(27-28-29-30)14-7-4-8-15(9-14)21(24,25)26/h1-11H,12H2.
What are the key properties of 1-(2,4-dichloro-5-phenylmethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]tetrazole?
1-(2,4-dichloro-5-phenylmethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]tetrazole has a molecular weight of 465.26 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-5-phenylmethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]tetrazole is sourced from PubChem (CID 3812719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).