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

C9H9BrFN5 — CID 107042162

IUPAC5-bromo-2-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline
SMILESCn1nnc(CNc2cc(Br)ccc2F)n1
InChIInChI=1S/C9H9BrFN5/c1-16-14-9(13-15-16)5-12-8-4-6(10)2-3-7(8)11/h2-4,12H,5H2,1H3
InChIKeyRSGXKEOJUJGNMZ-UHFFFAOYSA-N
MW286.11 g/mol
LogP1.72
Rot. Bonds3

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

5-bromo-2-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline (PubChem CID 107042162) has the molecular formula C9H9BrFN5 and a molecular weight of 286.11 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline
PubChem CID107042162
Molecular FormulaC9H9BrFN5
Molecular Weight286.11 g/mol
Exact Mass285.00
IUPAC Name5-bromo-2-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline
SMILESCn1nnc(CNc2cc(Br)ccc2F)n1
InChIInChI=1S/C9H9BrFN5/c1-16-14-9(13-15-16)5-12-8-4-6(10)2-3-7(8)11/h2-4,12H,5H2,1H3
InChIKeyRSGXKEOJUJGNMZ-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 5-bromo-2-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline?
The IUPAC name of 5-bromo-2-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline (CID 107042162) is 5-bromo-2-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline?
The canonical SMILES for 5-bromo-2-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline is Cn1nnc(CNc2cc(Br)ccc2F)n1.
What is the InChIKey of 5-bromo-2-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline?
The InChIKey is RSGXKEOJUJGNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFN5/c1-16-14-9(13-15-16)5-12-8-4-6(10)2-3-7(8)11/h2-4,12H,5H2,1H3.
What are the key properties of 5-bromo-2-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline?
5-bromo-2-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 5-bromo-2-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline is sourced from PubChem (CID 107042162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).