5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline

C10H9BrF3N5 — CID 107873944

IUPAC5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
SMILESCc1c(N)cc(Br)cc1-c1nnnn1CC(F)(F)F
InChIInChI=1S/C10H9BrF3N5/c1-5-7(2-6(11)3-8(5)15)9-16-17-18-19(9)4-10(12,13)14/h2-3H,4,15H2,1H3
InChIKeySLKAIIXTZAFUGT-UHFFFAOYSA-N
MW336.12 g/mol
LogP2.56
Rot. Bonds2

About 5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline

5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline (PubChem CID 107873944) has the molecular formula C10H9BrF3N5 and a molecular weight of 336.12 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
PubChem CID107873944
Molecular FormulaC10H9BrF3N5
Molecular Weight336.12 g/mol
Exact Mass335.00
IUPAC Name5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
SMILESCc1c(N)cc(Br)cc1-c1nnnn1CC(F)(F)F
InChIInChI=1S/C10H9BrF3N5/c1-5-7(2-6(11)3-8(5)15)9-16-17-18-19(9)4-10(12,13)14/h2-3H,4,15H2,1H3
InChIKeySLKAIIXTZAFUGT-UHFFFAOYSA-N
XLogP2.56
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.12
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The IUPAC name of 5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline (CID 107873944) is 5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline is Cc1c(N)cc(Br)cc1-c1nnnn1CC(F)(F)F.
What is the InChIKey of 5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The InChIKey is SLKAIIXTZAFUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3N5/c1-5-7(2-6(11)3-8(5)15)9-16-17-18-19(9)4-10(12,13)14/h2-3H,4,15H2,1H3.
What are the key properties of 5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline has a molecular weight of 336.12 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 107873944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).