1-[(3-bromo-4-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

C12H15BrFN5 — CID 66765072

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCC1(C)N=C(N)N=C(N)N1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H15BrFN5/c1-12(2)18-10(15)17-11(16)19(12)6-7-3-4-9(14)8(13)5-7/h3-5H,6H2,1-2H3,(H4,15,16,17,18)
InChIKeyONWYUPMXAXVGGB-UHFFFAOYSA-N
MW328.19 g/mol
LogP1.77
Rot. Bonds2

About 1-[(3-bromo-4-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

1-[(3-bromo-4-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 66765072) has the molecular formula C12H15BrFN5 and a molecular weight of 328.19 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID66765072
Molecular FormulaC12H15BrFN5
Molecular Weight328.19 g/mol
Exact Mass327.05
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCC1(C)N=C(N)N=C(N)N1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H15BrFN5/c1-12(2)18-10(15)17-11(16)19(12)6-7-3-4-9(14)8(13)5-7/h3-5H,6H2,1-2H3,(H4,15,16,17,18)
InChIKeyONWYUPMXAXVGGB-UHFFFAOYSA-N
XLogP1.77
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine (CID 66765072) is 1-[(3-bromo-4-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine is CC1(C)N=C(N)N=C(N)N1Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is ONWYUPMXAXVGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN5/c1-12(2)18-10(15)17-11(16)19(12)6-7-3-4-9(14)8(13)5-7/h3-5H,6H2,1-2H3,(H4,15,16,17,18).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
1-[(3-bromo-4-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 328.19 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 66765072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).