1-[3-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-2H-tetrazole

C9H5BrF6N4O — CID 54427000

IUPAC1-[3-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-2H-tetrazole
SMILESFC(F)(F)Oc1ccc(N2C=NN(C(F)(F)F)N2)cc1Br
InChIInChI=1S/C9H5BrF6N4O/c10-6-3-5(1-2-7(6)21-9(14,15)16)19-4-17-20(18-19)8(11,12)13/h1-4,18H
InChIKeyWEUQJHOIBJYXKB-UHFFFAOYSA-N
MW379.06 g/mol
LogP3.35
Rot. Bonds2

About 1-[3-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-2H-tetrazole

1-[3-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-2H-tetrazole (PubChem CID 54427000) has the molecular formula C9H5BrF6N4O and a molecular weight of 379.06 g/mol. Its IUPAC name is 1-[3-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-2H-tetrazole.

Molecular Properties

Compound Name1-[3-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-2H-tetrazole
PubChem CID54427000
Molecular FormulaC9H5BrF6N4O
Molecular Weight379.06 g/mol
Exact Mass377.96
IUPAC Name1-[3-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-2H-tetrazole
SMILESFC(F)(F)Oc1ccc(N2C=NN(C(F)(F)F)N2)cc1Br
InChIInChI=1S/C9H5BrF6N4O/c10-6-3-5(1-2-7(6)21-9(14,15)16)19-4-17-20(18-19)8(11,12)13/h1-4,18H
InChIKeyWEUQJHOIBJYXKB-UHFFFAOYSA-N
XLogP3.35
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.06
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-1-[3-bromo-4-(trifluoromethoxy)phenyl]imidazole
CID 114204826
1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-methylimidazol-2-amine
CID 107336923
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
[1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674011
1-[3-bromo-4-(trifluoromethoxy)phenyl]-3-hydroxypyridin-4-one
CID 89466725
1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-propylimidazol-2-amine
CID 107336932
1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-cyclopropylpyrrolidin-3-amine
CID 107336794
5-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-2-methyltetrazole
CID 107043127
4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine
CID 26985379
[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170997689
methyl 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetate
CID 75488066

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-2H-tetrazole?
The IUPAC name of 1-[3-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-2H-tetrazole (CID 54427000) is 1-[3-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-2H-tetrazole.
What is the SMILES notation for 1-[3-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-2H-tetrazole?
The canonical SMILES for 1-[3-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-2H-tetrazole is FC(F)(F)Oc1ccc(N2C=NN(C(F)(F)F)N2)cc1Br.
What is the InChIKey of 1-[3-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-2H-tetrazole?
The InChIKey is WEUQJHOIBJYXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF6N4O/c10-6-3-5(1-2-7(6)21-9(14,15)16)19-4-17-20(18-19)8(11,12)13/h1-4,18H.
What are the key properties of 1-[3-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-2H-tetrazole?
1-[3-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-2H-tetrazole has a molecular weight of 379.06 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-2H-tetrazole is sourced from PubChem (CID 54427000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).