N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-bromo-4-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-2-methyltetrazol-5-amine

C20H17BrF9N5 — CID 162583578

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-bromo-4-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-bromo-4-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-2-methyltetrazol-5-amine (PubChem CID 162583578) has the molecular formula C20H17BrF9N5 and a molecular weight of 578.28 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-bromo-4-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-bromo-4-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-2-methyltetrazol-5-amine
• PubChem CID: 162583578
• Molecular Formula: C20H17BrF9N5
• Molecular Weight: 578.28 g/mol
• Exact Mass: 577.05
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-bromo-4-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-2-methyltetrazol-5-amine
• SMILES: CC1=C(C(F)(F)F)C=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C(Br)C1
• InChI: InChI=1S/C20H17BrF9N5/c1-10-3-16(21)12(6-15(10)20(28,29)30)9-35(17-31-33-34(2)32-17)8-11-4-13(18(22,23)24)7-14(5-11)19(25,26)27/h4-7,16H,3,8-9H2,1-2H3
• InChIKey: DJJZOUZBSICOSP-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.28
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-bromo-4-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-2-methyltetrazol-5-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-bromo-4-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-2-methyltetrazol-5-amine (CID 162583578) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-bromo-4-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-2-methyltetrazol-5-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-bromo-4-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-2-methyltetrazol-5-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-bromo-4-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-2-methyltetrazol-5-amine is CC1=C(C(F)(F)F)C=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C(Br)C1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-bromo-4-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-2-methyltetrazol-5-amine?

The InChIKey is DJJZOUZBSICOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF9N5/c1-10-3-16(21)12(6-15(10)20(28,29)30)9-35(17-31-33-34(2)32-17)8-11-4-13(18(22,23)24)7-14(5-11)19(25,26)27/h4-7,16H,3,8-9H2,1-2H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-bromo-4-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-2-methyltetrazol-5-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-bromo-4-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 578.28 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-bromo-4-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 162583578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).