1-[1-[4-bromo-2-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-methylmethanamine

C10H9BrF3N5 — CID 55109054

IUPAC1-[1-[4-bromo-2-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-methylmethanamine
SMILESCNCc1nnnn1-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H9BrF3N5/c1-15-5-9-16-17-18-19(9)8-3-2-6(11)4-7(8)10(12,13)14/h2-4,15H,5H2,1H3
InChIKeyJYXIDWCZQNLTMC-UHFFFAOYSA-N
MW336.12 g/mol
LogP2.16
Rot. Bonds3

About 1-[1-[4-bromo-2-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-methylmethanamine

1-[1-[4-bromo-2-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-methylmethanamine (PubChem CID 55109054) has the molecular formula C10H9BrF3N5 and a molecular weight of 336.12 g/mol. Its IUPAC name is 1-[1-[4-bromo-2-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[4-bromo-2-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-methylmethanamine
PubChem CID55109054
Molecular FormulaC10H9BrF3N5
Molecular Weight336.12 g/mol
Exact Mass335.00
IUPAC Name1-[1-[4-bromo-2-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-methylmethanamine
SMILESCNCc1nnnn1-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H9BrF3N5/c1-15-5-9-16-17-18-19(9)8-3-2-6(11)4-7(8)10(12,13)14/h2-4,15H,5H2,1H3
InChIKeyJYXIDWCZQNLTMC-UHFFFAOYSA-N
XLogP2.16
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.12
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-bromo-2-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[4-bromo-2-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-methylmethanamine (CID 55109054) is 1-[1-[4-bromo-2-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[4-bromo-2-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[4-bromo-2-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-methylmethanamine is CNCc1nnnn1-c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[1-[4-bromo-2-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-methylmethanamine?
The InChIKey is JYXIDWCZQNLTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3N5/c1-15-5-9-16-17-18-19(9)8-3-2-6(11)4-7(8)10(12,13)14/h2-4,15H,5H2,1H3.
What are the key properties of 1-[1-[4-bromo-2-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-methylmethanamine?
1-[1-[4-bromo-2-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-methylmethanamine has a molecular weight of 336.12 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-bromo-2-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 55109054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).