3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline

C9H9BrFN5O — CID 107040854

IUPAC3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline
SMILESCn1nnc(COc2c(N)cc(F)cc2Br)n1
InChIInChI=1S/C9H9BrFN5O/c1-16-14-8(13-15-16)4-17-9-6(10)2-5(11)3-7(9)12/h2-3H,4,12H2,1H3
InChIKeyWDLDPYPEHSYYLQ-UHFFFAOYSA-N
MW302.11 g/mol
LogP1.27
Rot. Bonds3

About 3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline

3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline (PubChem CID 107040854) has the molecular formula C9H9BrFN5O and a molecular weight of 302.11 g/mol. Its IUPAC name is 3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline
PubChem CID107040854
Molecular FormulaC9H9BrFN5O
Molecular Weight302.11 g/mol
Exact Mass301.00
IUPAC Name3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline
SMILESCn1nnc(COc2c(N)cc(F)cc2Br)n1
InChIInChI=1S/C9H9BrFN5O/c1-16-14-8(13-15-16)4-17-9-6(10)2-5(11)3-7(9)12/h2-3H,4,12H2,1H3
InChIKeyWDLDPYPEHSYYLQ-UHFFFAOYSA-N
XLogP1.27
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoroaniline
CID 43524976
3-Bromo-5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]aniline
CID 65603349
3-Bromo-5-fluoro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline
CID 65613851
3-Bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoroaniline
CID 65614047
3-Bromo-5-fluoro-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]aniline
CID 65614049
4-Fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline
CID 107040837
3-Fluoro-4-[(2-methyltetrazol-5-yl)methoxy]aniline
CID 107040851
2-Fluoro-4-[(2-methyltetrazol-5-yl)methoxy]aniline
CID 107040873
5-Fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline
CID 107040885
3-Fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline
CID 107040912
2,5-Difluoro-4-[(2-methyltetrazol-5-yl)methoxy]aniline
CID 113908896
5-Bromo-4-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline
CID 113908904

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline?
The IUPAC name of 3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline (CID 107040854) is 3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline.
What is the SMILES notation for 3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline?
The canonical SMILES for 3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline is Cn1nnc(COc2c(N)cc(F)cc2Br)n1.
What is the InChIKey of 3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline?
The InChIKey is WDLDPYPEHSYYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFN5O/c1-16-14-8(13-15-16)4-17-9-6(10)2-5(11)3-7(9)12/h2-3H,4,12H2,1H3.
What are the key properties of 3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline?
3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline has a molecular weight of 302.11 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline is sourced from PubChem (CID 107040854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).