3-bromo-4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline

C9H9BrFN5 — CID 107042679

IUPAC3-bromo-4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline
SMILESCn1nnc(CNc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C9H9BrFN5/c1-16-14-9(13-15-16)5-12-6-2-3-8(11)7(10)4-6/h2-4,12H,5H2,1H3
InChIKeyBMAUONOJHXVOCW-UHFFFAOYSA-N
MW286.11 g/mol
LogP1.72
Rot. Bonds3

About 3-bromo-4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline

3-bromo-4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline (PubChem CID 107042679) has the molecular formula C9H9BrFN5 and a molecular weight of 286.11 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline
PubChem CID107042679
Molecular FormulaC9H9BrFN5
Molecular Weight286.11 g/mol
Exact Mass285.00
IUPAC Name3-bromo-4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline
SMILESCn1nnc(CNc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C9H9BrFN5/c1-16-14-9(13-15-16)5-12-6-2-3-8(11)7(10)4-6/h2-4,12H,5H2,1H3
InChIKeyBMAUONOJHXVOCW-UHFFFAOYSA-N
XLogP1.72
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline (CID 107042679) is 3-bromo-4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline is Cn1nnc(CNc2ccc(F)c(Br)c2)n1.
What is the InChIKey of 3-bromo-4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline?
The InChIKey is BMAUONOJHXVOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFN5/c1-16-14-9(13-15-16)5-12-6-2-3-8(11)7(10)4-6/h2-4,12H,5H2,1H3.
What are the key properties of 3-bromo-4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline?
3-bromo-4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline has a molecular weight of 286.11 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline is sourced from PubChem (CID 107042679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).