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

C12H13BrF2N4 — CID 106462713

IUPACN-[(5-bromo-3-methyltriazol-4-yl)-(2,6-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1c(F)cccc1F)c1c(Br)nnn1C
InChIInChI=1S/C12H13BrF2N4/c1-3-16-10(11-12(13)17-18-19(11)2)9-7(14)5-4-6-8(9)15/h4-6,10,16H,3H2,1-2H3
InChIKeyYNLFWBMORGIPHS-UHFFFAOYSA-N
MW331.16 g/mol
LogP2.55
Rot. Bonds4

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

N-[(5-bromo-3-methyltriazol-4-yl)-(2,6-difluorophenyl)methyl]ethanamine (PubChem CID 106462713) has the molecular formula C12H13BrF2N4 and a molecular weight of 331.16 g/mol. Its IUPAC name is N-[(5-bromo-3-methyltriazol-4-yl)-(2,6-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-3-methyltriazol-4-yl)-(2,6-difluorophenyl)methyl]ethanamine
PubChem CID106462713
Molecular FormulaC12H13BrF2N4
Molecular Weight331.16 g/mol
Exact Mass330.03
IUPAC NameN-[(5-bromo-3-methyltriazol-4-yl)-(2,6-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1c(F)cccc1F)c1c(Br)nnn1C
InChIInChI=1S/C12H13BrF2N4/c1-3-16-10(11-12(13)17-18-19(11)2)9-7(14)5-4-6-8(9)15/h4-6,10,16H,3H2,1-2H3
InChIKeyYNLFWBMORGIPHS-UHFFFAOYSA-N
XLogP2.55
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106463074
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-[(3-bromo-2-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106465338
N-[(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
CID 106464640
N-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine
CID 106465075
N-[(5-bromo-3-methyltriazol-4-yl)-(3-methylimidazol-4-yl)methyl]ethanamine
CID 106462910
N-[(4-bromo-3-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106464644
N-[(5-bromo-3-methyltriazol-4-yl)-(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 106465382
N-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106462875

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(2,6-difluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(2,6-difluorophenyl)methyl]ethanamine (CID 106462713) is N-[(5-bromo-3-methyltriazol-4-yl)-(2,6-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-3-methyltriazol-4-yl)-(2,6-difluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-3-methyltriazol-4-yl)-(2,6-difluorophenyl)methyl]ethanamine is CCNC(c1c(F)cccc1F)c1c(Br)nnn1C.
What is the InChIKey of N-[(5-bromo-3-methyltriazol-4-yl)-(2,6-difluorophenyl)methyl]ethanamine?
The InChIKey is YNLFWBMORGIPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N4/c1-3-16-10(11-12(13)17-18-19(11)2)9-7(14)5-4-6-8(9)15/h4-6,10,16H,3H2,1-2H3.
What are the key properties of N-[(5-bromo-3-methyltriazol-4-yl)-(2,6-difluorophenyl)methyl]ethanamine?
N-[(5-bromo-3-methyltriazol-4-yl)-(2,6-difluorophenyl)methyl]ethanamine has a molecular weight of 331.16 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methyltriazol-4-yl)-(2,6-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 106462713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).