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

C14H14BrF2N3 — CID 106944465

IUPACN-[(3-bromo-2,6-difluorophenyl)-(5-methylpyrazin-2-yl)methyl]ethanamine
SMILESCCNC(c1cnc(C)cn1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H14BrF2N3/c1-3-18-14(11-7-19-8(2)6-20-11)12-10(16)5-4-9(15)13(12)17/h4-7,14,18H,3H2,1-2H3
InChIKeyVATBNIJZWIAWMU-UHFFFAOYSA-N
MW342.19 g/mol
LogP3.52
Rot. Bonds4

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

N-[(3-bromo-2,6-difluorophenyl)-(5-methylpyrazin-2-yl)methyl]ethanamine (PubChem CID 106944465) has the molecular formula C14H14BrF2N3 and a molecular weight of 342.19 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)-(5-methylpyrazin-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)-(5-methylpyrazin-2-yl)methyl]ethanamine
PubChem CID106944465
Molecular FormulaC14H14BrF2N3
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)-(5-methylpyrazin-2-yl)methyl]ethanamine
SMILESCCNC(c1cnc(C)cn1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H14BrF2N3/c1-3-18-14(11-7-19-8(2)6-20-11)12-10(16)5-4-9(15)13(12)17/h4-7,14,18H,3H2,1-2H3
InChIKeyVATBNIJZWIAWMU-UHFFFAOYSA-N
XLogP3.52
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine
CID 106942502
N-[(3-bromo-2,6-difluorophenyl)-pyridazin-4-ylmethyl]ethanamine
CID 106944428
N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 106942577
N-[(2-fluoro-4,6-dimethylphenyl)-(5-methylpyrazin-2-yl)methyl]ethanamine
CID 106883536
N-[(3-bromo-2,6-difluorophenyl)-(4-chlorophenyl)methyl]ethanamine
CID 106942191
N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine
CID 106944919
N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 106944922
N-[(3-fluorophenyl)-(5-methylpyrazin-2-yl)methyl]ethanamine
CID 105093021
N-[(3-bromo-2,6-difluorophenyl)-(3-methylphenyl)methyl]ethanamine
CID 106942276
N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine
CID 106944490
N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine
CID 106944470
N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 106944924

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(5-methylpyrazin-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(5-methylpyrazin-2-yl)methyl]ethanamine (CID 106944465) is N-[(3-bromo-2,6-difluorophenyl)-(5-methylpyrazin-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)-(5-methylpyrazin-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)-(5-methylpyrazin-2-yl)methyl]ethanamine is CCNC(c1cnc(C)cn1)c1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)-(5-methylpyrazin-2-yl)methyl]ethanamine?
The InChIKey is VATBNIJZWIAWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2N3/c1-3-18-14(11-7-19-8(2)6-20-11)12-10(16)5-4-9(15)13(12)17/h4-7,14,18H,3H2,1-2H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)-(5-methylpyrazin-2-yl)methyl]ethanamine?
N-[(3-bromo-2,6-difluorophenyl)-(5-methylpyrazin-2-yl)methyl]ethanamine has a molecular weight of 342.19 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)-(5-methylpyrazin-2-yl)methyl]ethanamine is sourced from PubChem (CID 106944465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).