1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine

C12H12BrF2N3 — CID 107978022

IUPAC1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine
SMILESCNC(c1cn(C)cn1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H12BrF2N3/c1-16-12(9-5-18(2)6-17-9)10-8(14)4-3-7(13)11(10)15/h3-6,12,16H,1-2H3
InChIKeyADSJWZMIQZWGCD-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.77
Rot. Bonds3

About 1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine

1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine (PubChem CID 107978022) has the molecular formula C12H12BrF2N3 and a molecular weight of 316.15 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine
PubChem CID107978022
Molecular FormulaC12H12BrF2N3
Molecular Weight316.15 g/mol
Exact Mass315.02
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine
SMILESCNC(c1cn(C)cn1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H12BrF2N3/c1-16-12(9-5-18(2)6-17-9)10-8(14)4-3-7(13)11(10)15/h3-6,12,16H,1-2H3
InChIKeyADSJWZMIQZWGCD-UHFFFAOYSA-N
XLogP2.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.77
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

1-(3-bromo-2,6-difluorophenyl)-1-(5-fluoro-2-pyridinyl)-N-methylmethanamine
CID 106942832
1-(2,5-difluorophenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine
CID 107974970
1-(3-bromothiophen-2-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine
CID 107976806
[2-(3-bromo-2,6-difluorophenyl)-1-(1-methylimidazol-4-yl)ethyl]hydrazine
CID 106271490
N-[(3-bromo-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
CID 107977964
1-(3-bromo-2,6-difluorophenyl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 106944665
N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 106942577
1-(3-fluoro-4-methoxyphenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine
CID 114022962
1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(3-methyl-4-pyridinyl)methanamine
CID 106942954
N-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 107975197
[(3,4-difluorophenyl)-(1-methylimidazol-4-yl)methyl]hydrazine
CID 107979097
1-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine
CID 106944481

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine (CID 107978022) is 1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine is CNC(c1cn(C)cn1)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine?
The InChIKey is ADSJWZMIQZWGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3/c1-16-12(9-5-18(2)6-17-9)10-8(14)4-3-7(13)11(10)15/h3-6,12,16H,1-2H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine?
1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine has a molecular weight of 316.15 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine is sourced from PubChem (CID 107978022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).