1-(3-bromo-4-fluorophenyl)-5-(chloromethyl)tetrazole

C8H5BrClFN4 — CID 104780089

IUPAC1-(3-bromo-4-fluorophenyl)-5-(chloromethyl)tetrazole
SMILESFc1ccc(-n2nnnc2CCl)cc1Br
InChIInChI=1S/C8H5BrClFN4/c9-6-3-5(1-2-7(6)11)15-8(4-10)12-13-14-15/h1-3H,4H2
InChIKeyMSMNTPDSFXXIPR-UHFFFAOYSA-N
MW291.51 g/mol
LogP2.30
Rot. Bonds2

About 1-(3-bromo-4-fluorophenyl)-5-(chloromethyl)tetrazole

1-(3-bromo-4-fluorophenyl)-5-(chloromethyl)tetrazole (PubChem CID 104780089) has the molecular formula C8H5BrClFN4 and a molecular weight of 291.51 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-5-(chloromethyl)tetrazole.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-5-(chloromethyl)tetrazole
PubChem CID104780089
Molecular FormulaC8H5BrClFN4
Molecular Weight291.51 g/mol
Exact Mass289.94
IUPAC Name1-(3-bromo-4-fluorophenyl)-5-(chloromethyl)tetrazole
SMILESFc1ccc(-n2nnnc2CCl)cc1Br
InChIInChI=1S/C8H5BrClFN4/c9-6-3-5(1-2-7(6)11)15-8(4-10)12-13-14-15/h1-3H,4H2
InChIKeyMSMNTPDSFXXIPR-UHFFFAOYSA-N
XLogP2.30
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.51
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-fluorophenyl)-5-ethyltetrazole
CID 65431446
[4-[5-(chloromethyl)tetrazol-1-yl]phenyl]-pentafluoro-λ6-sulfane
CID 86691879
5-(chloromethyl)-1-(3-fluoro-5-methylphenyl)tetrazole
CID 79049286
4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline
CID 104781327
5-(chloromethyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]tetrazole
CID 63037555
5-[5-(chloromethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 86691875
3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-5-methylaniline
CID 104781330
3-[1-(3-bromo-4-methylphenyl)tetrazol-5-yl]propan-1-amine
CID 82228118
3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-2-methylaniline
CID 104781310
1-(2-chloro-4-fluorophenyl)-5-(chloromethyl)tetrazole
CID 43134726
1-(3-bromo-4-fluorophenyl)-2-(chloromethyl)-6-fluoro-5-iodobenzimidazole
CID 104780041
1-(4-bromonaphthalen-1-yl)-5-(chloromethyl)tetrazole
CID 113384535

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-5-(chloromethyl)tetrazole?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-5-(chloromethyl)tetrazole (CID 104780089) is 1-(3-bromo-4-fluorophenyl)-5-(chloromethyl)tetrazole.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-5-(chloromethyl)tetrazole?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-5-(chloromethyl)tetrazole is Fc1ccc(-n2nnnc2CCl)cc1Br.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-5-(chloromethyl)tetrazole?
The InChIKey is MSMNTPDSFXXIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClFN4/c9-6-3-5(1-2-7(6)11)15-8(4-10)12-13-14-15/h1-3H,4H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-5-(chloromethyl)tetrazole?
1-(3-bromo-4-fluorophenyl)-5-(chloromethyl)tetrazole has a molecular weight of 291.51 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-5-(chloromethyl)tetrazole is sourced from PubChem (CID 104780089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).