1-(5-bromo-3-methyltriazol-4-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine

C12H13BrF2N4O — CID 106464852

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine
SMILESCNC(c1ccccc1OC(F)F)c1c(Br)nnn1C
InChIInChI=1S/C12H13BrF2N4O/c1-16-9(10-11(13)17-18-19(10)2)7-5-3-4-6-8(7)20-12(14)15/h3-6,9,12,16H,1-2H3
InChIKeyCZYCPTZZGVIOLI-UHFFFAOYSA-N
MW347.16 g/mol
LogP2.49
Rot. Bonds5

About 1-(5-bromo-3-methyltriazol-4-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine

1-(5-bromo-3-methyltriazol-4-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine (PubChem CID 106464852) has the molecular formula C12H13BrF2N4O and a molecular weight of 347.16 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine
PubChem CID106464852
Molecular FormulaC12H13BrF2N4O
Molecular Weight347.16 g/mol
Exact Mass346.02
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine
SMILESCNC(c1ccccc1OC(F)F)c1c(Br)nnn1C
InChIInChI=1S/C12H13BrF2N4O/c1-16-9(10-11(13)17-18-19(10)2)7-5-3-4-6-8(7)20-12(14)15/h3-6,9,12,16H,1-2H3
InChIKeyCZYCPTZZGVIOLI-UHFFFAOYSA-N
XLogP2.49
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine (CID 106464852) is 1-(5-bromo-3-methyltriazol-4-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine is CNC(c1ccccc1OC(F)F)c1c(Br)nnn1C.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine?
The InChIKey is CZYCPTZZGVIOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N4O/c1-16-9(10-11(13)17-18-19(10)2)7-5-3-4-6-8(7)20-12(14)15/h3-6,9,12,16H,1-2H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine?
1-(5-bromo-3-methyltriazol-4-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine has a molecular weight of 347.16 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 106464852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).