1-(3-bromo-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone

C10H8BrFN4O — CID 107047423

IUPAC1-(3-bromo-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone
SMILESCn1nnc(CC(=O)c2ccc(F)c(Br)c2)n1
InChIInChI=1S/C10H8BrFN4O/c1-16-14-10(13-15-16)5-9(17)6-2-3-8(12)7(11)4-6/h2-4H,5H2,1H3
InChIKeyLUEXVIZLNBWVFH-UHFFFAOYSA-N
MW299.10 g/mol
LogP1.54
Rot. Bonds3

About 1-(3-bromo-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone

1-(3-bromo-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone (PubChem CID 107047423) has the molecular formula C10H8BrFN4O and a molecular weight of 299.10 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone
PubChem CID107047423
Molecular FormulaC10H8BrFN4O
Molecular Weight299.10 g/mol
Exact Mass297.99
IUPAC Name1-(3-bromo-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone
SMILESCn1nnc(CC(=O)c2ccc(F)c(Br)c2)n1
InChIInChI=1S/C10H8BrFN4O/c1-16-14-10(13-15-16)5-9(17)6-2-3-8(12)7(11)4-6/h2-4H,5H2,1H3
InChIKeyLUEXVIZLNBWVFH-UHFFFAOYSA-N
XLogP1.54
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.10
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-difluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107046842
1-(3-bromo-4-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063270
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyltetrazol-5-yl)ethanone
CID 107063236
1-(3-bromo-5-chlorophenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107944902
1-(4-tert-butylphenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063406
1-[4-(aminomethyl)phenyl]-2-(2-methyltetrazol-5-yl)ethanone
CID 107061734
1-(3-bromo-4-fluorophenyl)-2-(4-fluorophenyl)ethanone
CID 79737324
1-(2,3-dihydro-1H-indol-5-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107061812
1-(5-methylfuran-3-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063527
1-(2-chloro-3-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063619
1-(5-bromo-2-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063415
1-(5-bromofuran-2-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063536

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone (CID 107047423) is 1-(3-bromo-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone is Cn1nnc(CC(=O)c2ccc(F)c(Br)c2)n1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone?
The InChIKey is LUEXVIZLNBWVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN4O/c1-16-14-10(13-15-16)5-9(17)6-2-3-8(12)7(11)4-6/h2-4H,5H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone?
1-(3-bromo-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone has a molecular weight of 299.10 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone is sourced from PubChem (CID 107047423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).