1-(2-bromo-6-fluorophenyl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine

C12H14BrFN4 — CID 75441120

IUPAC1-(2-bromo-6-fluorophenyl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCN(Cc1c(F)cccc1Br)Cc1ncnn1C
InChIInChI=1S/C12H14BrFN4/c1-17(7-12-15-8-16-18(12)2)6-9-10(13)4-3-5-11(9)14/h3-5,8H,6-7H2,1-2H3
InChIKeyPWKOGRRBYBXYBV-UHFFFAOYSA-N
MW313.17 g/mol
LogP2.35
Rot. Bonds4

About 1-(2-bromo-6-fluorophenyl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine

1-(2-bromo-6-fluorophenyl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 75441120) has the molecular formula C12H14BrFN4 and a molecular weight of 313.17 g/mol. Its IUPAC name is 1-(2-bromo-6-fluorophenyl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bromo-6-fluorophenyl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID75441120
Molecular FormulaC12H14BrFN4
Molecular Weight313.17 g/mol
Exact Mass312.04
IUPAC Name1-(2-bromo-6-fluorophenyl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCN(Cc1c(F)cccc1Br)Cc1ncnn1C
InChIInChI=1S/C12H14BrFN4/c1-17(7-12-15-8-16-18(12)2)6-9-10(13)4-3-5-11(9)14/h3-5,8H,6-7H2,1-2H3
InChIKeyPWKOGRRBYBXYBV-UHFFFAOYSA-N
XLogP2.35
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-fluorophenyl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(2-bromo-6-fluorophenyl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 75441120) is 1-(2-bromo-6-fluorophenyl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-bromo-6-fluorophenyl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(2-bromo-6-fluorophenyl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine is CN(Cc1c(F)cccc1Br)Cc1ncnn1C.
What is the InChIKey of 1-(2-bromo-6-fluorophenyl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is PWKOGRRBYBXYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4/c1-17(7-12-15-8-16-18(12)2)6-9-10(13)4-3-5-11(9)14/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 1-(2-bromo-6-fluorophenyl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
1-(2-bromo-6-fluorophenyl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 313.17 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-fluorophenyl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 75441120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).