3-[1-(2-bromo-6-fluorophenyl)tetrazol-5-yl]-5-fluoroaniline

C13H8BrF2N5 — CID 107603049

IUPAC3-[1-(2-bromo-6-fluorophenyl)tetrazol-5-yl]-5-fluoroaniline
SMILESNc1cc(F)cc(-c2nnnn2-c2c(F)cccc2Br)c1
InChIInChI=1S/C13H8BrF2N5/c14-10-2-1-3-11(16)12(10)21-13(18-19-20-21)7-4-8(15)6-9(17)5-7/h1-6H,17H2
InChIKeyLKOHWOWOCKGPEZ-UHFFFAOYSA-N
MW352.14 g/mol
LogP2.95
Rot. Bonds2

About 3-[1-(2-bromo-6-fluorophenyl)tetrazol-5-yl]-5-fluoroaniline

3-[1-(2-bromo-6-fluorophenyl)tetrazol-5-yl]-5-fluoroaniline (PubChem CID 107603049) has the molecular formula C13H8BrF2N5 and a molecular weight of 352.14 g/mol. Its IUPAC name is 3-[1-(2-bromo-6-fluorophenyl)tetrazol-5-yl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[1-(2-bromo-6-fluorophenyl)tetrazol-5-yl]-5-fluoroaniline
PubChem CID107603049
Molecular FormulaC13H8BrF2N5
Molecular Weight352.14 g/mol
Exact Mass350.99
IUPAC Name3-[1-(2-bromo-6-fluorophenyl)tetrazol-5-yl]-5-fluoroaniline
SMILESNc1cc(F)cc(-c2nnnn2-c2c(F)cccc2Br)c1
InChIInChI=1S/C13H8BrF2N5/c14-10-2-1-3-11(16)12(10)21-13(18-19-20-21)7-4-8(15)6-9(17)5-7/h1-6H,17H2
InChIKeyLKOHWOWOCKGPEZ-UHFFFAOYSA-N
XLogP2.95
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline
CID 107602999
3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-fluoroaniline
CID 107616322
3-[1-(5-bromo-2,4-difluorophenyl)tetrazol-5-yl]aniline
CID 102854817
3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-5-methylaniline
CID 104781330
3-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline
CID 107593848
2-chloro-6-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline
CID 107603020
4-[1-(2-bromo-4-fluorophenyl)tetrazol-5-yl]aniline
CID 61353601
3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
CID 107638672
4-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline
CID 107593850
3-fluoro-5-[1-(3-methylpentan-3-yl)tetrazol-5-yl]aniline
CID 106330339
5-[1-(3-bromophenyl)tetrazol-5-yl]-2-fluoroaniline
CID 61354039
3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-chloroaniline
CID 107616336

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromo-6-fluorophenyl)tetrazol-5-yl]-5-fluoroaniline?
The IUPAC name of 3-[1-(2-bromo-6-fluorophenyl)tetrazol-5-yl]-5-fluoroaniline (CID 107603049) is 3-[1-(2-bromo-6-fluorophenyl)tetrazol-5-yl]-5-fluoroaniline.
What is the SMILES notation for 3-[1-(2-bromo-6-fluorophenyl)tetrazol-5-yl]-5-fluoroaniline?
The canonical SMILES for 3-[1-(2-bromo-6-fluorophenyl)tetrazol-5-yl]-5-fluoroaniline is Nc1cc(F)cc(-c2nnnn2-c2c(F)cccc2Br)c1.
What is the InChIKey of 3-[1-(2-bromo-6-fluorophenyl)tetrazol-5-yl]-5-fluoroaniline?
The InChIKey is LKOHWOWOCKGPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2N5/c14-10-2-1-3-11(16)12(10)21-13(18-19-20-21)7-4-8(15)6-9(17)5-7/h1-6H,17H2.
What are the key properties of 3-[1-(2-bromo-6-fluorophenyl)tetrazol-5-yl]-5-fluoroaniline?
3-[1-(2-bromo-6-fluorophenyl)tetrazol-5-yl]-5-fluoroaniline has a molecular weight of 352.14 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromo-6-fluorophenyl)tetrazol-5-yl]-5-fluoroaniline is sourced from PubChem (CID 107603049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).