N-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine

C12H13Br2FN4 — CID 106463074

IUPACN-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
SMILESCCNC(c1c(F)cccc1Br)c1c(Br)nnn1C
InChIInChI=1S/C12H13Br2FN4/c1-3-16-10(11-12(14)17-18-19(11)2)9-7(13)5-4-6-8(9)15/h4-6,10,16H,3H2,1-2H3
InChIKeyAKIAQCKFIMURKG-UHFFFAOYSA-N
MW392.07 g/mol
LogP3.18
Rot. Bonds4

About N-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine

N-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine (PubChem CID 106463074) has the molecular formula C12H13Br2FN4 and a molecular weight of 392.07 g/mol. Its IUPAC name is N-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
PubChem CID106463074
Molecular FormulaC12H13Br2FN4
Molecular Weight392.07 g/mol
Exact Mass389.95
IUPAC NameN-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
SMILESCCNC(c1c(F)cccc1Br)c1c(Br)nnn1C
InChIInChI=1S/C12H13Br2FN4/c1-3-16-10(11-12(14)17-18-19(11)2)9-7(13)5-4-6-8(9)15/h4-6,10,16H,3H2,1-2H3
InChIKeyAKIAQCKFIMURKG-UHFFFAOYSA-N
XLogP3.18
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.07
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-3-methyltriazol-4-yl)-(2,6-difluorophenyl)methyl]ethanamine
CID 106462713
N-[(3-bromo-2-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106465338
N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine
CID 106462129
N-[(5-bromo-3-methyltriazol-4-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 106463071
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-difluorophenyl)methyl]ethanamine
CID 106462224
N-[(2-bromo-3-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 107985564
N-[(2-bromo-6-fluorophenyl)-(2-fluorophenyl)methyl]ethanamine
CID 114887292
N-[(2-bromo-6-fluorophenyl)-(3-bromo-2-fluorophenyl)methyl]ethanamine
CID 106646204
N-[(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
CID 106464640
N-[(4-bromo-3-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106464644
N-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106462875
N-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 114887322

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine (CID 106463074) is N-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine is CCNC(c1c(F)cccc1Br)c1c(Br)nnn1C.
What is the InChIKey of N-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine?
The InChIKey is AKIAQCKFIMURKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2FN4/c1-3-16-10(11-12(14)17-18-19(11)2)9-7(13)5-4-6-8(9)15/h4-6,10,16H,3H2,1-2H3.
What are the key properties of N-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine?
N-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine has a molecular weight of 392.07 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 106463074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).